From b520b2e84bdfd88bc8c4b1f2d23e66227f3a29f2 Mon Sep 17 00:00:00 2001
From: sassy <sassy@hp>
Date: Thu, 22 Sep 2022 14:23:35 +0100
Subject: [PATCH 01/41] Working EasyBlock for newer versions of GAMESS-US,
 based on PR #1925

---
 easybuild/easyblocks/g/gamess_us.py | 237 ++++++++++++++++++++++------
 1 file changed, 185 insertions(+), 52 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 4d658a7c0e..35a92812b4 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -1,5 +1,5 @@
 ##
-# Copyright 2009-2022 Ghent University
+# Copyright 2009-2020 Ghent University
 #
 # This file is part of EasyBuild,
 # originally created by the HPC team of Ghent University (http://ugent.be/hpc/en),
@@ -37,17 +37,20 @@
 import fileinput
 import glob
 import os
+import random
 import re
 import shutil
 import sys
 import tempfile
+import fnmatch
 
 from easybuild.framework.easyblock import EasyBlock
 from easybuild.framework.easyconfig import CUSTOM, MANDATORY
 from easybuild.tools.build_log import EasyBuildError
 from easybuild.tools.config import build_option
-from easybuild.tools.filetools import read_file, write_file
+from easybuild.tools.filetools import change_dir, read_file, write_file
 from easybuild.tools.modules import get_software_root, get_software_version
+from easybuild.tools.py2vs3 import ascii_letters
 from easybuild.tools.run import run_cmd, run_cmd_qa
 from easybuild.tools.systemtools import get_platform_name
 from easybuild.tools import toolchain
@@ -64,6 +67,7 @@ def extra_options():
             'maxcpus': [None, "Maximum number of cores per node", MANDATORY],
             'maxnodes': [None, "Maximum number of nodes", MANDATORY],
             'runtest': [True, "Run GAMESS-US tests", CUSTOM],
+            'omp': [False, "Enabling OpenMP", CUSTOM],
             'scratch_dir': ['$TMPDIR', "Scratch dir to be used in rungms script", CUSTOM],
         }
         return EasyBlock.extra_options(extra_vars)
@@ -77,8 +81,10 @@ def __init__(self, *args, **kwargs):
             self.testdir = tempfile.mkdtemp()
             # make sure test dir doesn't contain [ or ], rungms csh script doesn't handle that well ("set: No match")
             if re.search(r'[\[\]]', self.testdir):
-                error_msg = "Temporary dir for tests '%s' will cause problems with rungms csh script"
-                raise EasyBuildError(error_msg, self.testdir)
+                raise EasyBuildError("Temporary dir for tests '%s' will cause problems with rungms csh script",
+                                     self.testdir)
+
+        self.scratch_dir = self.cfg['scratch_dir']
 
     def extract_step(self):
         """Extract sources."""
@@ -88,12 +94,17 @@ def extract_step(self):
 
     def configure_step(self):
         """Configure GAMESS-US build via provided interactive 'config' script."""
-
+        """Opening install.info file as append"""
+        f = open(self.builddir + "/install.info", "a")
+        f.writelines(["setenv GMS_PATH " + self.builddir + "\n"
+            "setenv GMS_BUILD_DIR " + self.installdir + "\n"])
         # machine type
         platform_name = get_platform_name()
         x86_64_linux_re = re.compile('^x86_64-.*$')
         if x86_64_linux_re.match(platform_name):
             machinetype = "linux64"
+            f.writelines(["setenv GMS_TARGET " + machinetype + "\n" +
+                "setenv GMS_HPC_SYSTEM_TARGET generic" + "\n"])
         else:
             raise EasyBuildError("Build target %s currently unsupported", platform_name)
 
@@ -114,6 +125,9 @@ def configure_step(self):
         else:
             raise EasyBuildError("Compiler family '%s' currently unsupported.", comp_fam)
 
+        f.writelines(["setenv GMS_FORTRAN " + fortran_comp + "\n" + 
+            "setenv GMS_GFORTRAN_VERNO " + fortran_ver + "\n"])
+
         # math library config
         known_mathlibs = ['imkl', 'OpenBLAS', 'ATLAS', 'ACML']
         mathlib, mathlib_root = None, None
@@ -125,15 +139,38 @@ def configure_step(self):
             raise EasyBuildError("None of the known math libraries (%s) available, giving up.", known_mathlibs)
         if mathlib == 'imkl':
             mathlib = 'mkl'
-            mathlib_root = os.path.join(mathlib_root, 'mkl')
+            mathlib_vers_res = '.'.join(get_software_version('imkl').split('.')[:1])
+            if int(mathlib_vers_res) == 2020:
+                mathlib_root = os.path.join(mathlib_root, 'mkl/lib/intel64')
+            elif int(mathlib_vers_res) == 2021:
+                mathlib_root = os.path.join(mathlib_root, 'mkl/latest/lib/intel64')
+
+            if int(mathlib_vers_res) >= 2020:
+                # For some GAMESS-US versions oneapi is not in lked, so we use 12-so instead
+                if self.version == "20200630-R1" or self.version == "20200930-R2":
+                    mathlib_vers = "12-so"
+                elif self.version == "20210620-R1":
+                    mathlib_vers = "12-so"
+                else:
+                    mathlib_vers = "oneapi-so"
+            else:
+                mathlib_vers = "12"
+
         else:
             mathlib = mathlib.lower()
 
+        f.writelines(["setenv GMS_MATHLIB " + mathlib + "\n" +
+            "setenv GMS_MATHLIB_PATH " + mathlib_root + "\n" +
+            "setenv GMS_MKL_VERNO " + mathlib_vers + "\n" +
+            "setenv GMS_LAPACK_LINK_LINE" + "" + "\n"])
+
         # verify selected DDI communication layer
         known_ddi_comms = ['mpi', 'mixed', 'shmem', 'sockets']
         if not self.cfg['ddi_comm'] in known_ddi_comms:
             raise EasyBuildError("Unsupported DDI communication layer specified (known: %s): %s",
                                  known_ddi_comms, self.cfg['ddi_comm'])
+        
+        f.writelines(["setenv GMS_DDI_COMM " + self.cfg['ddi_comm'] + "\n" ])
 
         # MPI library config
         mpilib, mpilib_root, mpilib_path = None, None, None
@@ -154,38 +191,32 @@ def configure_step(self):
         else:
             mpilib, mpilib_root = '', ''
 
-        # run interactive 'config' script to generate install.info file
-        cmd = "%(preconfigopts)s ./config %(configopts)s" % {
-            'preconfigopts': self.cfg['preconfigopts'],
-            'configopts': self.cfg['configopts'],
-        }
-        qa = {
-            "After the new window is open, please hit <return> to go on.": '',
-            "please enter your target machine name: ": machinetype,
-            "Version? [00] ": self.version,
-            "Please enter your choice of FORTRAN: ": fortran_comp,
-            "hit <return> to continue to the math library setup.": '',
-            "MKL pathname? ": mathlib_root,
-            "MKL version (or 'skip')? ": 'skip',
-            "MKL version (or 'proceed')? ": 'proceed',  # changed in gamess-20170420R1
-            "please hit <return> to compile the GAMESS source code activator": '',
-            "please hit <return> to set up your network for Linux clusters.": '',
-            "communication library ('sockets' or 'mpi')? ": self.cfg['ddi_comm'],
-            "Enter MPI library (impi, mvapich2, mpt, sockets):": mpilib,
-            "Enter MPI library (impi, mpich, mpich2, mvapich2, mpt, sockets):": mpilib,  # changed in gamess-20170420R1
-            "Please enter your %s's location: " % mpilib: mpilib_root,
-            "Do you want to try LIBCCHEM?  (yes/no): ": 'no',
-            "Enter full path to OpenBLAS libraries (without 'lib' subdirectory):": mathlib_root,
-            "Optional: Build Michigan State University CCT3 & CCSD3A methods?  (yes/no): ": 'no',
-        }
-        stdqa = {
-            r"GAMESS directory\? \[.*\] ": self.builddir,
-            r"GAMESS build directory\? \[.*\] ": self.installdir,  # building in install directory
-            r"Enter only the main version number, such as .*\nVersion\? ": fortran_ver,
-            r".+gfortran version.\n( \n)?Please enter only the first decimal place, such as .*:": fortran_ver,
-            "Enter your choice of 'mkl' or .* 'none': ": mathlib,
-        }
-        run_cmd_qa(cmd, qa=qa, std_qa=stdqa, log_all=True, simple=True)
+        f.writelines(["setenv GMS_MPI_LIB " + mpilib + "\n" + 
+            "setenv GMS_MPI_PATH " + mpilib_root + "\n"])
+
+        # These are extra programs which for now we simply set all to FALSE
+        f. writelines(["setenv GMS_MSUCC false " + "\n"])
+        f. writelines(["setenv GMS_LIBCCHEM false" + "\n"])
+        f. writelines(["setenv GMS_PHI none " + "\n"])
+        f. writelines(["setenv GMS_SHMTYPE sysv " + "\n"])
+
+        if self.cfg['omp'] == 'True':
+            f. writelines(["setenv GMS_OPENMP true" + "\n"])
+        else:
+            f. writelines(["setenv GMS_OPENMP false" + "\n"])
+        
+        f. writelines(["setenv GMS_LIBXC false " + "\n"])
+        f. writelines(["setenv GMS_MDI false " + "\n"])
+        f. writelines(["setenv GMS_VM2 false " + "\n"])
+        f. writelines(["setenv TINKER false " + "\n"])
+        f. writelines(["setenv VB2000 false " + "\n"])
+        f. writelines(["setenv XMVB false " + "\n"])
+        f. writelines(["setenv NEO false " + "\n"])
+        f. writelines(["setenv NBO false " + "\n"])
+        f. writelines(["setenv GMS_FPE_FLAGS " + "\n"]) 
+        #f. writelines(["setenv GMS_FPE_FLAGS '-ffpe-trap=invalid,zero,overflow' " + "\n"]) # This seems to be useful for debugging 
+
+        f.close()
 
         self.log.debug("Contents of install.info:\n%s" % read_file(os.path.join(self.builddir, 'install.info')))
 
@@ -209,6 +240,107 @@ def configure_step(self):
         except IOError as err:
             raise EasyBuildError("Failed to patch %s: %s", rungms, err)
 
+        # Replacing the MAXCPUS and MAXNODES in compddi to a value from the EasyConfig file
+        compddi = os.path.join(self.builddir, 'ddi/compddi')
+        try:
+            for line in fileinput.input(compddi, inplace=1, backup='.orig'):
+                line = re.sub(r"^(\s*set MAXCPUS)=.*", r"\1=%s" % self.cfg['maxcpus'], line, 1)
+                line = re.sub(r"^(\s*set MAXNODES)=.*", r"\1=%s" % self.cfg['maxnodes'], line, 1)
+                sys.stdout.write(line)
+        except IOError as err:
+                raise EasyBuildError("Failed to patch compddi", compddi, err)
+
+        # for GAMESS-US 20200630-R1 we need to build the actvte.x program
+        if self.version == "20200630-R1":
+            actvte = os.path.join(self.builddir, 'tools/actvte.code')
+            try:
+                for line in fileinput.input(actvte, inplace=1, backup='.orig'):
+                    line = re.sub("\*UNX", "    ", line)
+                    sys.stdout.write(line)
+            except IOError as err:
+                raise EasyBuildError("Failed to patch actvte.code", actvte, err)
+            # compiling
+            run_cmd("mv %s/tools/actvte.code" % self.builddir + " %s/tools/actvte.f" % self.builddir)
+            run_cmd("%s -o " % fortran_comp + " %s/tools/actvte.x" % self.builddir + " %s/tools/actvte.f" % self.builddir)
+
+    def build_step(self):
+        """Custom build procedure for GAMESS-US: using compddi, compall and lked scripts."""
+        compddi = os.path.join(self.cfg['start_dir'], 'ddi', 'compddi')
+        run_cmd(compddi, log_all=True, simple=True)
+
+        # make sure the libddi.a library is present
+        libddi = os.path.join(self.cfg['start_dir'], 'ddi', 'libddi.a')
+        if not os.path.isfile(libddi):
+            raise EasyBuildError("The libddi.a library (%s) was never built", libddi)
+        else:
+            self.log.info("The libddi.a library (%s) was successfully built." % libddi)
+
+        ddikick = os.path.join(self.cfg['start_dir'], 'ddi', 'ddikick.x')
+        if os.path.isfile(ddikick):
+            self.log.info("The ddikick.x executable (%s) was successfully built." % ddikick)
+
+            if self.cfg['ddi_comm'] == 'sockets':
+                src = ddikick
+                dst = os.path.join(self.cfg['start_dir'], 'ddikick.x')
+                self.log.info("Moving ddikick.x executable from %s to %s." % (src, dst))
+                os.rename(src, dst)
+
+        compall_cmd = os.path.join(self.cfg['start_dir'], 'compall')
+        compall = "%s %s %s" % (self.cfg['prebuildopts'], compall_cmd, self.cfg['buildopts'])
+        run_cmd(compall, log_all=True, simple=True)
+
+        cmd = "%s gamess %s" % (os.path.join(self.cfg['start_dir'], 'lked'), self.version)
+        run_cmd(cmd, log_all=True, simple=True)
+
+        # Done up to here
+        quit()
+
+        if self.scratch_dir:
+            # FIXME: resolve environment variables used in scratch_dir values
+
+            # use unique subdirectory in specified scratch dir;
+            # we should use a shell command to create this directory,
+            # since scratch_dir may include names of environment variables
+            salt = ''.join(random.choice(ascii_letters) for i in range(10))
+            self.scratch_dir = os.path.join(self.scratch_dir, self.name + '-' + salt)
+
+            # make sure that specified directory is accessible via 'ssh', since rungms relies on that;
+            # touch a file, and then use "ssh localhost ls" to see if it's accessible;
+            # we must use shell commands for this, since scratch_dir may contain names of environment variables
+            test_file = os.path.join(self.scratch_dir, 'test.txt')
+            run_cmd("mkdir -p %s" % self.scratch_dir)
+            run_cmd("touch %s" % test_file)
+            test_cmd = 'ssh localhost "ls %s"' % test_file
+            (out, ec) = run_cmd(test_cmd, simple=False, log_ok=False, log_all=False)
+            if ec:
+                error_msg = "Scratch directory %s is not accessible via 'ssh'!\n" % self.scratch_dir
+                error_msg += "Specify a different path using the 'scratch_dir' easyconfig parameter.\n"
+                error_msg += "Output of test command '%s': %s" % (test_cmd, out)
+                raise EasyBuildError(error_msg)
+            else:
+                self.log.info("Using %s as scratch directory", self.scratch_dir)
+
+        # patch hardcoded settings in rungms to use values specified in easyconfig file
+        rungms = os.path.join(self.builddir, 'rungms')
+        extra_gmspath_lines = "set ERICFMT=$GMSPATH/auxdata/ericfmt.dat\nset MCPPATH=$GMSPATH/auxdata/MCP\n"
+        try:
+            for line in fileinput.input(rungms, inplace=1, backup='.orig'):
+                line = re.sub(r"^(\s*set\s*TARGET)=.*", r"\1=%s" % self.cfg['ddi_comm'], line)
+                line = re.sub(r"^(\s*set\s*GMSPATH)=.*", r"\1=%s\n%s" % (self.installdir, extra_gmspath_lines), line)
+                line = re.sub(r"^(\s*set\s*GMS_OPENMP)=.*", r"\1=%s" % "true", line) # changed in gamess-20190930-R2 for OpenBLAS support
+                line = re.sub(r"(null\) set VERNO)=.*", r"\1=%s" % self.version, line)
+                line = re.sub(r"^(\s*set DDI_MPI_CHOICE)=.*", r"\1=%s" % mpilib, line)
+                line = re.sub(r"^(\s*set DDI_MPI_ROOT)=.*%s.*" % mpilib.lower(), r"\1=%s" % mpilib_path, line)
+                line = re.sub(r"^(\s*set GA_MPI_ROOT)=.*%s.*" % mpilib.lower(), r"\1=%s" % mpilib_path, line)
+                # comment out all adjustments to $LD_LIBRARY_PATH that involves hardcoded paths
+                line = re.sub(r"^(\s*)(setenv\s*LD_LIBRARY_PATH\s*/.*)", r"\1#\2", line)
+                if self.scratch_dir:
+                    line = re.sub(r"^(\s*set\s*SCR)=.*", r"\1=%s" % self.scratch_dir, line)
+                    line = re.sub(r"^(\s*set\s*USERSCR)=.*", r"\1=%s" % self.scratch_dir, line)
+                sys.stdout.write(line)
+        except IOError as err:
+            raise EasyBuildError("Failed to patch %s: %s", rungms, err)
+
     def build_step(self):
         """Custom build procedure for GAMESS-US: using compddi, compall and lked scripts."""
         compddi = os.path.join(self.cfg['start_dir'], 'ddi', 'compddi')
@@ -247,11 +379,7 @@ def test_step(self):
                 self.log.info("Skipping testing of GAMESS-US since MPI testing is disabled")
                 return
 
-            try:
-                cwd = os.getcwd()
-                os.chdir(self.testdir)
-            except OSError as err:
-                raise EasyBuildError("Failed to move to temporary directory for running tests: %s", err)
+            cwd = change_dir(self.testdir)
 
             # copy input files for exam<id> standard tests
             for test_input in glob.glob(os.path.join(self.installdir, 'tests', 'standard', 'exam*.inp')):
@@ -261,7 +389,7 @@ def test_step(self):
                     raise EasyBuildError("Failed to copy %s to %s: %s", test_input, os.getcwd(), err)
 
             rungms = os.path.join(self.installdir, 'rungms')
-            test_env_vars = ['TMPDIR=%s' % self.testdir]
+            test_env_vars = ['export OMP_NUM_THREADS=1; TMPDIR=%s' % self.testdir ]
             if self.toolchain.mpi_family() == toolchain.INTELMPI:
                 test_env_vars.extend([
                     'I_MPI_FALLBACK=enable',  # enable fallback in case first fabric fails (see $I_MPI_FABRICS_LIST)
@@ -269,8 +397,10 @@ def test_step(self):
                 ])
 
             # run all exam<id> tests, dump output to exam<id>.log
-            n_tests = 47
-            for i in range(1, n_tests + 1):
+            # we let Python count the number of *.inp files as that changes
+            tests_path = os.path.join(self.installdir, 'tests', 'standard')
+            n_tests = len(fnmatch.filter(os.listdir(tests_path), '*.inp'))
+            for i in range(1, n_tests+1):
                 test_cmd = ' '.join(test_env_vars + [rungms, 'exam%02d' % i, self.version, '1', '2'])
                 (out, _) = run_cmd(test_cmd, log_all=True, simple=False)
                 write_file('exam%02d.log' % i, out)
@@ -284,12 +414,7 @@ def test_step(self):
             else:
                 raise EasyBuildError("Not all tests ran successfully...")
 
-            # cleanup
-            os.chdir(cwd)
-            try:
-                shutil.rmtree(self.testdir)
-            except OSError as err:
-                raise EasyBuildError("Failed to remove test directory %s: %s", self.testdir, err)
+            change_dir(cwd)
 
     def install_step(self):
         """Skip install step, since we're building in the install directory."""
@@ -309,3 +434,11 @@ def make_module_extra(self):
         txt += self.module_generator.set_environment('GAMESSUSROOT', self.installdir)
         txt += self.module_generator.prepend_paths("PATH", [''])
         return txt
+
+    def cleanup_step(self):
+        """Cleanup set."""
+        # remove dedicated scratch directory (if any);
+        # we must use a shell command for this, since the path may contain environment variables
+        super(EB_GAMESS_minus_US, self).cleanup_step()
+
+        # FIXME

From e1691ad3f71594a7b454ea23f0e07853a73780a9 Mon Sep 17 00:00:00 2001
From: sassy <sassy@hp>
Date: Thu, 22 Sep 2022 16:34:10 +0100
Subject: [PATCH 02/41] Whitespace deleted

---
 easybuild/easyblocks/g/gamess_us.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 35a92812b4..04b9abae28 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -389,7 +389,7 @@ def test_step(self):
                     raise EasyBuildError("Failed to copy %s to %s: %s", test_input, os.getcwd(), err)
 
             rungms = os.path.join(self.installdir, 'rungms')
-            test_env_vars = ['export OMP_NUM_THREADS=1; TMPDIR=%s' % self.testdir ]
+            test_env_vars = ['export OMP_NUM_THREADS=1; TMPDIR=%s' % self.testdir]
             if self.toolchain.mpi_family() == toolchain.INTELMPI:
                 test_env_vars.extend([
                     'I_MPI_FALLBACK=enable',  # enable fallback in case first fabric fails (see $I_MPI_FABRICS_LIST)

From 1b03f22c81a2414af083c476d661d4a246db78b2 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Tue, 7 Mar 2023 11:20:07 +0100
Subject: [PATCH 03/41] revert error message format change in gamess-us
 easyblock

---
 easybuild/easyblocks/g/gamess_us.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 04b9abae28..2ffe4414a2 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -81,8 +81,8 @@ def __init__(self, *args, **kwargs):
             self.testdir = tempfile.mkdtemp()
             # make sure test dir doesn't contain [ or ], rungms csh script doesn't handle that well ("set: No match")
             if re.search(r'[\[\]]', self.testdir):
-                raise EasyBuildError("Temporary dir for tests '%s' will cause problems with rungms csh script",
-                                     self.testdir)
+                error_msg = "Temporary dir for tests '%s' will cause problems with rungms csh script"
+                raise EasyBuildError(error_msg, self.testdir)
 
         self.scratch_dir = self.cfg['scratch_dir']
 

From 1fe8e0aba57c7e1287955352f652e5670bbdfdaa Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Tue, 7 Mar 2023 11:27:47 +0100
Subject: [PATCH 04/41] remove duplicate build step in gamess-us easyblock

---
 easybuild/easyblocks/g/gamess_us.py | 78 -----------------------------
 1 file changed, 78 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 2ffe4414a2..a450ab9387 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -263,84 +263,6 @@ def configure_step(self):
             run_cmd("mv %s/tools/actvte.code" % self.builddir + " %s/tools/actvte.f" % self.builddir)
             run_cmd("%s -o " % fortran_comp + " %s/tools/actvte.x" % self.builddir + " %s/tools/actvte.f" % self.builddir)
 
-    def build_step(self):
-        """Custom build procedure for GAMESS-US: using compddi, compall and lked scripts."""
-        compddi = os.path.join(self.cfg['start_dir'], 'ddi', 'compddi')
-        run_cmd(compddi, log_all=True, simple=True)
-
-        # make sure the libddi.a library is present
-        libddi = os.path.join(self.cfg['start_dir'], 'ddi', 'libddi.a')
-        if not os.path.isfile(libddi):
-            raise EasyBuildError("The libddi.a library (%s) was never built", libddi)
-        else:
-            self.log.info("The libddi.a library (%s) was successfully built." % libddi)
-
-        ddikick = os.path.join(self.cfg['start_dir'], 'ddi', 'ddikick.x')
-        if os.path.isfile(ddikick):
-            self.log.info("The ddikick.x executable (%s) was successfully built." % ddikick)
-
-            if self.cfg['ddi_comm'] == 'sockets':
-                src = ddikick
-                dst = os.path.join(self.cfg['start_dir'], 'ddikick.x')
-                self.log.info("Moving ddikick.x executable from %s to %s." % (src, dst))
-                os.rename(src, dst)
-
-        compall_cmd = os.path.join(self.cfg['start_dir'], 'compall')
-        compall = "%s %s %s" % (self.cfg['prebuildopts'], compall_cmd, self.cfg['buildopts'])
-        run_cmd(compall, log_all=True, simple=True)
-
-        cmd = "%s gamess %s" % (os.path.join(self.cfg['start_dir'], 'lked'), self.version)
-        run_cmd(cmd, log_all=True, simple=True)
-
-        # Done up to here
-        quit()
-
-        if self.scratch_dir:
-            # FIXME: resolve environment variables used in scratch_dir values
-
-            # use unique subdirectory in specified scratch dir;
-            # we should use a shell command to create this directory,
-            # since scratch_dir may include names of environment variables
-            salt = ''.join(random.choice(ascii_letters) for i in range(10))
-            self.scratch_dir = os.path.join(self.scratch_dir, self.name + '-' + salt)
-
-            # make sure that specified directory is accessible via 'ssh', since rungms relies on that;
-            # touch a file, and then use "ssh localhost ls" to see if it's accessible;
-            # we must use shell commands for this, since scratch_dir may contain names of environment variables
-            test_file = os.path.join(self.scratch_dir, 'test.txt')
-            run_cmd("mkdir -p %s" % self.scratch_dir)
-            run_cmd("touch %s" % test_file)
-            test_cmd = 'ssh localhost "ls %s"' % test_file
-            (out, ec) = run_cmd(test_cmd, simple=False, log_ok=False, log_all=False)
-            if ec:
-                error_msg = "Scratch directory %s is not accessible via 'ssh'!\n" % self.scratch_dir
-                error_msg += "Specify a different path using the 'scratch_dir' easyconfig parameter.\n"
-                error_msg += "Output of test command '%s': %s" % (test_cmd, out)
-                raise EasyBuildError(error_msg)
-            else:
-                self.log.info("Using %s as scratch directory", self.scratch_dir)
-
-        # patch hardcoded settings in rungms to use values specified in easyconfig file
-        rungms = os.path.join(self.builddir, 'rungms')
-        extra_gmspath_lines = "set ERICFMT=$GMSPATH/auxdata/ericfmt.dat\nset MCPPATH=$GMSPATH/auxdata/MCP\n"
-        try:
-            for line in fileinput.input(rungms, inplace=1, backup='.orig'):
-                line = re.sub(r"^(\s*set\s*TARGET)=.*", r"\1=%s" % self.cfg['ddi_comm'], line)
-                line = re.sub(r"^(\s*set\s*GMSPATH)=.*", r"\1=%s\n%s" % (self.installdir, extra_gmspath_lines), line)
-                line = re.sub(r"^(\s*set\s*GMS_OPENMP)=.*", r"\1=%s" % "true", line) # changed in gamess-20190930-R2 for OpenBLAS support
-                line = re.sub(r"(null\) set VERNO)=.*", r"\1=%s" % self.version, line)
-                line = re.sub(r"^(\s*set DDI_MPI_CHOICE)=.*", r"\1=%s" % mpilib, line)
-                line = re.sub(r"^(\s*set DDI_MPI_ROOT)=.*%s.*" % mpilib.lower(), r"\1=%s" % mpilib_path, line)
-                line = re.sub(r"^(\s*set GA_MPI_ROOT)=.*%s.*" % mpilib.lower(), r"\1=%s" % mpilib_path, line)
-                # comment out all adjustments to $LD_LIBRARY_PATH that involves hardcoded paths
-                line = re.sub(r"^(\s*)(setenv\s*LD_LIBRARY_PATH\s*/.*)", r"\1#\2", line)
-                if self.scratch_dir:
-                    line = re.sub(r"^(\s*set\s*SCR)=.*", r"\1=%s" % self.scratch_dir, line)
-                    line = re.sub(r"^(\s*set\s*USERSCR)=.*", r"\1=%s" % self.scratch_dir, line)
-                sys.stdout.write(line)
-        except IOError as err:
-            raise EasyBuildError("Failed to patch %s: %s", rungms, err)
-
     def build_step(self):
         """Custom build procedure for GAMESS-US: using compddi, compall and lked scripts."""
         compddi = os.path.join(self.cfg['start_dir'], 'ddi', 'compddi')

From bcb9f0fbcca6da8459a35b74833cfd4bc9f4757a Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Tue, 7 Mar 2023 11:32:52 +0100
Subject: [PATCH 05/41] add user_scratch_dir extra option to gamess-us
 easyblock

---
 easybuild/easyblocks/g/gamess_us.py | 12 ++++++------
 1 file changed, 6 insertions(+), 6 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index a450ab9387..612b987951 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -68,7 +68,8 @@ def extra_options():
             'maxnodes': [None, "Maximum number of nodes", MANDATORY],
             'runtest': [True, "Run GAMESS-US tests", CUSTOM],
             'omp': [False, "Enabling OpenMP", CUSTOM],
-            'scratch_dir': ['$TMPDIR', "Scratch dir to be used in rungms script", CUSTOM],
+            'scratch_dir': ['$TMPDIR', "dir for temporary binary files", CUSTOM],
+            'user_scratch_dir': ['$TMPDIR', "dir for supplementary output files", CUSTOM],
         }
         return EasyBlock.extra_options(extra_vars)
 
@@ -84,8 +85,6 @@ def __init__(self, *args, **kwargs):
                 error_msg = "Temporary dir for tests '%s' will cause problems with rungms csh script"
                 raise EasyBuildError(error_msg, self.testdir)
 
-        self.scratch_dir = self.cfg['scratch_dir']
-
     def extract_step(self):
         """Extract sources."""
         # strip off 'gamess' part to avoid having everything in a 'gamess' subdirectory
@@ -233,9 +232,10 @@ def configure_step(self):
                 line = re.sub(r"^(\s*set GA_MPI_ROOT)=.*%s.*" % mpilib.lower(), r"\1=%s" % mpilib_path, line)
                 # comment out all adjustments to $LD_LIBRARY_PATH that involves hardcoded paths
                 line = re.sub(r"^(\s*)(setenv\s*LD_LIBRARY_PATH\s*/.*)", r"\1#\2", line)
-                if self.cfg['scratch_dir']:
-                    line = re.sub(r"^(\s*set\s*SCR)=.*", r"\1=%s" % self.cfg['scratch_dir'], line)
-                    line = re.sub(r"^(\s*set\s*USERSCR)=.*", r"\1=%s" % self.cfg['scratch_dir'], line)
+                # scratch directory paths
+                line = re.sub(r"^(\s*set\s*SCR)=.*", r"if ( ! $?SCR ) \1=%s" % self.cfg['scratch_dir'], line)
+                line = re.sub(r"^(\s*set\s*USERSCR)=.*", r"if ( ! $?USERSCR ) \1=%s" % self.cfg['user_scratch_dir'], line)
+                line = re.sub(r"^(df -k \$SCR)$", r"mkdir -p $SCR && mkdir -p $USERSCR && \1", line)
                 sys.stdout.write(line)
         except IOError as err:
             raise EasyBuildError("Failed to patch %s: %s", rungms, err)

From bf674ad87f23ae303cd710afbf8a0de6c7d500ad Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Wed, 8 Mar 2023 15:26:55 +0100
Subject: [PATCH 06/41] streamline IMKL and fix support for OpenBLAS in
 gamess-us easyblock

---
 easybuild/easyblocks/g/gamess_us.py | 62 +++++++++++++++--------------
 1 file changed, 33 insertions(+), 29 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 612b987951..4ac5684faf 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -44,6 +44,8 @@
 import tempfile
 import fnmatch
 
+from distutils.version import LooseVersion
+
 from easybuild.framework.easyblock import EasyBlock
 from easybuild.framework.easyconfig import CUSTOM, MANDATORY
 from easybuild.tools.build_log import EasyBuildError
@@ -129,39 +131,41 @@ def configure_step(self):
 
         # math library config
         known_mathlibs = ['imkl', 'OpenBLAS', 'ATLAS', 'ACML']
-        mathlib, mathlib_root = None, None
-        for mathlib in known_mathlibs:
-            mathlib_root = get_software_root(mathlib)
-            if mathlib_root is not None:
-                break
-        if mathlib_root is None:
+        loaded_mathlib = [mathlib for mathlib in known_mathlibs if get_software_root(mathlib)]
+
+        # math library: default settings
+        try:
+            mathlib = loaded_mathlib[0].lower()
+            mathlib_root = get_software_root(loaded_mathlib[0])
+            mathlib_subfolder = ''
+            mathlib_flags = ''
+        except IndexError:
             raise EasyBuildError("None of the known math libraries (%s) available, giving up.", known_mathlibs)
+
         if mathlib == 'imkl':
             mathlib = 'mkl'
-            mathlib_vers_res = '.'.join(get_software_version('imkl').split('.')[:1])
-            if int(mathlib_vers_res) == 2020:
-                mathlib_root = os.path.join(mathlib_root, 'mkl/lib/intel64')
-            elif int(mathlib_vers_res) == 2021:
-                mathlib_root = os.path.join(mathlib_root, 'mkl/latest/lib/intel64')
-
-            if int(mathlib_vers_res) >= 2020:
-                # For some GAMESS-US versions oneapi is not in lked, so we use 12-so instead
-                if self.version == "20200630-R1" or self.version == "20200930-R2":
-                    mathlib_vers = "12-so"
-                elif self.version == "20210620-R1":
-                    mathlib_vers = "12-so"
-                else:
-                    mathlib_vers = "oneapi-so"
-            else:
-                mathlib_vers = "12"
-
+            mathlib_subfolder = 'mkl'
+            mathlib_flags = '-lmkl_intel_lp64'
+            imkl_ver = get_software_version('imkl')
+            if LooseVersion(imkl_ver) >= LooseVersion("2021"):
+                mathlib_subfolder = 'mkl/latest/lib/intel64'
+            elif LooseVersion(imkl_ver) >= LooseVersion("2020"):
+                mathlib_subfolder = 'mkl/lib/intel64'
+        elif mathlib == 'openblas':
+            mathlib_flags="-lopenblas -lgfortran"
+            if LooseVersion(self.version) >= LooseVersion('20210101'):
+                mathlib_subfolder = 'lib'
+
+        if mathlib_root is not None:
+            mathlib_path = os.path.join(mathlib_root, mathlib_subfolder)
+            self.log.debug("Software root of math libraries set to: %s", mathlib_path)
         else:
-            mathlib = mathlib.lower()
+            raise EasyBuildError("Software root of math libraries (%s) not found", mathlib)
 
-        f.writelines(["setenv GMS_MATHLIB " + mathlib + "\n" +
-            "setenv GMS_MATHLIB_PATH " + mathlib_root + "\n" +
-            "setenv GMS_MKL_VERNO " + mathlib_vers + "\n" +
-            "setenv GMS_LAPACK_LINK_LINE" + "" + "\n"])
+        f.writelines([
+            "setenv GMS_MATHLIB " + mathlib + "\n" + 
+            "setenv GMS_MATHLIB_PATH " + mathlib_path + "\n" +
+            "setenv GMS_LAPACK_LINK_LINE " + '"%s"' % mathlib_flags + "\n"])
 
         # verify selected DDI communication layer
         known_ddi_comms = ['mpi', 'mixed', 'shmem', 'sockets']
@@ -169,7 +173,7 @@ def configure_step(self):
             raise EasyBuildError("Unsupported DDI communication layer specified (known: %s): %s",
                                  known_ddi_comms, self.cfg['ddi_comm'])
         
-        f.writelines(["setenv GMS_DDI_COMM " + self.cfg['ddi_comm'] + "\n" ])
+        f.writelines(["setenv GMS_DDI_COMM " + self.cfg['ddi_comm'] + "\n"])
 
         # MPI library config
         mpilib, mpilib_root, mpilib_path = None, None, None

From 04ef3a9922c3456d5b35114d5a087184b5cd194a Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Wed, 8 Mar 2023 15:27:27 +0100
Subject: [PATCH 07/41] replace extra omp option with toolchain.options.openmp

---
 easybuild/easyblocks/g/gamess_us.py | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 4ac5684faf..d7b741e6eb 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -69,7 +69,6 @@ def extra_options():
             'maxcpus': [None, "Maximum number of cores per node", MANDATORY],
             'maxnodes': [None, "Maximum number of nodes", MANDATORY],
             'runtest': [True, "Run GAMESS-US tests", CUSTOM],
-            'omp': [False, "Enabling OpenMP", CUSTOM],
             'scratch_dir': ['$TMPDIR', "dir for temporary binary files", CUSTOM],
             'user_scratch_dir': ['$TMPDIR', "dir for supplementary output files", CUSTOM],
         }
@@ -203,7 +202,7 @@ def configure_step(self):
         f. writelines(["setenv GMS_PHI none " + "\n"])
         f. writelines(["setenv GMS_SHMTYPE sysv " + "\n"])
 
-        if self.cfg['omp'] == 'True':
+        if self.toolchain.options.get('openmp', None):
             f. writelines(["setenv GMS_OPENMP true" + "\n"])
         else:
             f. writelines(["setenv GMS_OPENMP false" + "\n"])

From 18db2c552d83c7a6e073b24ee2536f9e0cd7124b Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Wed, 8 Mar 2023 15:41:29 +0100
Subject: [PATCH 08/41] check dependency on libxc to enable GMS_LIBXC

---
 easybuild/easyblocks/g/gamess_us.py | 12 ++++++++++--
 1 file changed, 10 insertions(+), 2 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index d7b741e6eb..11d641ae34 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -206,8 +206,16 @@ def configure_step(self):
             f. writelines(["setenv GMS_OPENMP true" + "\n"])
         else:
             f. writelines(["setenv GMS_OPENMP false" + "\n"])
-        
-        f. writelines(["setenv GMS_LIBXC false " + "\n"])
+
+        external_plugs = dict()
+        if LooseVersion(self.version) >= LooseVersion('2021'):
+            external_plugs['GMS_LIBXC'] = "false"
+            if get_software_root('libxc'):
+                external_plugs['GMS_LIBXC'] = "true"
+
+        for opt in external_plugs.items():
+            f. writelines(["setenv %s %s \n" % opt])
+
         f. writelines(["setenv GMS_MDI false " + "\n"])
         f. writelines(["setenv GMS_VM2 false " + "\n"])
         f. writelines(["setenv TINKER false " + "\n"])

From 3b91897d652791eff2ab0c3c924efaaa4e4126f8 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Thu, 9 Mar 2023 14:10:09 +0100
Subject: [PATCH 09/41] set interfaces and plugins through plugs_opts in
 gamess-us easyblock

---
 easybuild/easyblocks/g/gamess_us.py | 39 +++++++++++++++++++----------
 1 file changed, 26 insertions(+), 13 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 11d641ae34..e369987dc5 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -207,22 +207,35 @@ def configure_step(self):
         else:
             f. writelines(["setenv GMS_OPENMP false" + "\n"])
 
-        external_plugs = dict()
-        if LooseVersion(self.version) >= LooseVersion('2021'):
-            external_plugs['GMS_LIBXC'] = "false"
+        # Optional plug-ins and interfaces
+        # libXC
+        plugs_opt = dict()
+        if LooseVersion(self.version) >= LooseVersion('20210101'):
+            plugs_opt['GMS_LIBXC'] = "false"
             if get_software_root('libxc'):
-                external_plugs['GMS_LIBXC'] = "true"
-
-        for opt in external_plugs.items():
+                plugs_opt['GMS_LIBXC'] = "true"
+        # MDI
+        # needs https://github.com/MolSSI-MDI/MDI_Library
+        plugs_opt['GMS_MDI'] = "false"
+        # VM2
+        plugs_opt['GMS_VM2'] = "false"
+        # NBO
+        plugs_opt['NBO'] = "false"
+        if get_software_root('NBO'):
+            plugs_opt['NBO'] = "true"
+        # NEO
+        plugs_opt['NEO'] = "false"
+        # TINKER
+        plugs_opt['TINKER'] = "false"
+        if get_software_root('TINKER'):
+            plugs_opt['TINKER'] = "true"
+        # VB2000
+        plugs_opt['VB2000'] = "false"
+        # XMVB
+        plugs_opt['XMVB'] = "false"
+        for opt in plugs_opt.items():
             f. writelines(["setenv %s %s \n" % opt])
 
-        f. writelines(["setenv GMS_MDI false " + "\n"])
-        f. writelines(["setenv GMS_VM2 false " + "\n"])
-        f. writelines(["setenv TINKER false " + "\n"])
-        f. writelines(["setenv VB2000 false " + "\n"])
-        f. writelines(["setenv XMVB false " + "\n"])
-        f. writelines(["setenv NEO false " + "\n"])
-        f. writelines(["setenv NBO false " + "\n"])
         f. writelines(["setenv GMS_FPE_FLAGS " + "\n"]) 
         #f. writelines(["setenv GMS_FPE_FLAGS '-ffpe-trap=invalid,zero,overflow' " + "\n"]) # This seems to be useful for debugging 
 

From b85076a7d94afae428a4a02920a65cb0aa6f2c4e Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Thu, 9 Mar 2023 21:09:41 +0100
Subject: [PATCH 10/41] fix linking to libxc in gamess-us easyblock

---
 easybuild/easyblocks/g/gamess_us.py | 13 ++++++++++++-
 1 file changed, 12 insertions(+), 1 deletion(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index e369987dc5..a2d7670c5c 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -214,6 +214,16 @@ def configure_step(self):
             plugs_opt['GMS_LIBXC'] = "false"
             if get_software_root('libxc'):
                 plugs_opt['GMS_LIBXC'] = "true"
+                # the linker needs to be patched to use external libXC
+                lixc_libs = [os.path.join(os.environ['EBROOTLIBXC'], 'lib', l) for l in ['libxcf03.a', 'libxc.a']]
+                libxc_linker_flags = ' '.join(lixc_libs)
+                try:
+                    lked = os.path.join(self.builddir, 'lked')
+                    for line in fileinput.input(lked, inplace=1, backup='.orig'):
+                        line = re.sub(r"^(\s*set\sLIBXC_FLAGS)=.*GMS_PATH.*", r'\1="%s"' % libxc_linker_flags, line)
+                        sys.stdout.write(line)
+                except IOError as err:
+                    raise EasyBuildError("Failed to patch %s: %s", lked, err)
         # MDI
         # needs https://github.com/MolSSI-MDI/MDI_Library
         plugs_opt['GMS_MDI'] = "false"
@@ -236,7 +246,8 @@ def configure_step(self):
         for opt in plugs_opt.items():
             f. writelines(["setenv %s %s \n" % opt])
 
-        f. writelines(["setenv GMS_FPE_FLAGS " + "\n"]) 
+        # add include paths from dependencies
+        f. writelines(['setenv GMS_FPE_FLAGS "%s" \n' % os.environ['CPPFLAGS']]) 
         #f. writelines(["setenv GMS_FPE_FLAGS '-ffpe-trap=invalid,zero,overflow' " + "\n"]) # This seems to be useful for debugging 
 
         f.close()

From 133861ca1c939c041f35160aa45e3ca1cc01c7fb Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Fri, 10 Mar 2023 08:55:21 +0100
Subject: [PATCH 11/41] move openmp settings to original position in gamess-us
 easyblock

---
 easybuild/easyblocks/g/gamess_us.py | 11 ++++++-----
 1 file changed, 6 insertions(+), 5 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index a2d7670c5c..125397d64a 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -196,17 +196,18 @@ def configure_step(self):
         f.writelines(["setenv GMS_MPI_LIB " + mpilib + "\n" + 
             "setenv GMS_MPI_PATH " + mpilib_root + "\n"])
 
+        # OpenMP config
+        if self.toolchain.options.get('openmp', None):
+            f. writelines(["setenv GMS_OPENMP true" + "\n"])
+        else:
+            f. writelines(["setenv GMS_OPENMP false" + "\n"])
+
         # These are extra programs which for now we simply set all to FALSE
         f. writelines(["setenv GMS_MSUCC false " + "\n"])
         f. writelines(["setenv GMS_LIBCCHEM false" + "\n"])
         f. writelines(["setenv GMS_PHI none " + "\n"])
         f. writelines(["setenv GMS_SHMTYPE sysv " + "\n"])
 
-        if self.toolchain.options.get('openmp', None):
-            f. writelines(["setenv GMS_OPENMP true" + "\n"])
-        else:
-            f. writelines(["setenv GMS_OPENMP false" + "\n"])
-
         # Optional plug-ins and interfaces
         # libXC
         plugs_opt = dict()

From b7834736ae54caf448b6b2630cec4a676f2c9a40 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Sat, 11 Mar 2023 23:47:42 +0100
Subject: [PATCH 12/41] skip tests in gamess-us with less than 2 cores

---
 easybuild/easyblocks/g/gamess_us.py | 4 ++++
 1 file changed, 4 insertions(+)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 125397d64a..9254726298 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -337,6 +337,10 @@ def test_step(self):
                 self.log.info("Skipping testing of GAMESS-US since MPI testing is disabled")
                 return
 
+            if int(self.cfg['parallel']) < 2:
+                self.log.info("Skipping testing of GAMESS-US as MPI tests need at least 2 CPU cores to run")
+                return
+
             cwd = change_dir(self.testdir)
 
             # copy input files for exam<id> standard tests

From d4a6a38f2c81ab82d5a6befbba2791ad556a8152 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Sat, 11 Mar 2023 23:58:59 +0100
Subject: [PATCH 13/41] remove unused modules from gamess-us easyblock

---
 easybuild/easyblocks/g/gamess_us.py | 3 +--
 1 file changed, 1 insertion(+), 2 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 9254726298..b344f96d76 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -52,8 +52,7 @@
 from easybuild.tools.config import build_option
 from easybuild.tools.filetools import change_dir, read_file, write_file
 from easybuild.tools.modules import get_software_root, get_software_version
-from easybuild.tools.py2vs3 import ascii_letters
-from easybuild.tools.run import run_cmd, run_cmd_qa
+from easybuild.tools.run import run_cmd
 from easybuild.tools.systemtools import get_platform_name
 from easybuild.tools import toolchain
 

From 29e42e3aca40c93f3ce37c04c65d5d335c31b815 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Sun, 12 Mar 2023 00:09:53 +0100
Subject: [PATCH 14/41] cleanup scratch generated by tests of gamess-us

---
 easybuild/easyblocks/g/gamess_us.py | 10 +++++++---
 1 file changed, 7 insertions(+), 3 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index b344f96d76..baad03e504 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -50,7 +50,7 @@
 from easybuild.framework.easyconfig import CUSTOM, MANDATORY
 from easybuild.tools.build_log import EasyBuildError
 from easybuild.tools.config import build_option
-from easybuild.tools.filetools import change_dir, read_file, write_file
+from easybuild.tools.filetools import change_dir, read_file, write_file, remove_dir
 from easybuild.tools.modules import get_software_root, get_software_version
 from easybuild.tools.run import run_cmd
 from easybuild.tools.systemtools import get_platform_name
@@ -398,8 +398,12 @@ def make_module_extra(self):
 
     def cleanup_step(self):
         """Cleanup set."""
+        super(EB_GAMESS_minus_US, self).cleanup_step()
+
         # remove dedicated scratch directory (if any);
         # we must use a shell command for this, since the path may contain environment variables
-        super(EB_GAMESS_minus_US, self).cleanup_step()
+        (scratch_path, _) = run_cmd('echo "%s"' % self.cfg['scratch_dir'], simple=False)
+        if os.path.isdir(scratch_path):
+            remove_dir(scratch_path)
+            self.log.info("Removed test scratch: %s", scratch_path)
 
-        # FIXME

From e5bc041287c707214ee1597b4f7fbc9158d2f00e Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Sun, 12 Mar 2023 00:44:38 +0100
Subject: [PATCH 15/41] use write_file from easybuild to create install.info
 file in gamess-us

---
 easybuild/easyblocks/g/gamess_us.py | 108 +++++++++++++++-------------
 1 file changed, 59 insertions(+), 49 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index baad03e504..9fc3c64390 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -53,8 +53,10 @@
 from easybuild.tools.filetools import change_dir, read_file, write_file, remove_dir
 from easybuild.tools.modules import get_software_root, get_software_version
 from easybuild.tools.run import run_cmd
-from easybuild.tools.systemtools import get_platform_name
+from easybuild.tools.systemtools import POWER, X86_64
+from easybuild.tools.systemtools import get_cpu_architecture
 from easybuild.tools import toolchain
+INSTALL_INFO = 'install.info'
 
 
 class EB_GAMESS_minus_US(EasyBlock):
@@ -92,20 +94,24 @@ def extract_step(self):
         super(EB_GAMESS_minus_US, self).extract_step()
 
     def configure_step(self):
-        """Configure GAMESS-US build via provided interactive 'config' script."""
-        """Opening install.info file as append"""
-        f = open(self.builddir + "/install.info", "a")
-        f.writelines(["setenv GMS_PATH " + self.builddir + "\n"
-            "setenv GMS_BUILD_DIR " + self.installdir + "\n"])
+        """Configure GAMESS-US via install.info file"""
+        installinfo_opts = {}
+
+        # installation paths
+        installinfo_opts["GMS_PATH"] = self.installdir
+        installinfo_opts["GMS_BUILD_DIR"] = self.builddir
+
         # machine type
-        platform_name = get_platform_name()
-        x86_64_linux_re = re.compile('^x86_64-.*$')
-        if x86_64_linux_re.match(platform_name):
+        cpu_arch = get_cpu_architecture()
+        if cpu_arch == X86_64:
             machinetype = "linux64"
-            f.writelines(["setenv GMS_TARGET " + machinetype + "\n" +
-                "setenv GMS_HPC_SYSTEM_TARGET generic" + "\n"])
+        elif cpu_arch == POWER:
+            machinetype = "ibm64"
         else:
-            raise EasyBuildError("Build target %s currently unsupported", platform_name)
+            raise EasyBuildError("Build target %s currently unsupported", cpu_arch)
+
+        installinfo_opts["GMS_TARGET"] = machinetype
+        installinfo_opts["GMS_HPC_SYSTEM_TARGET"] = "generic"
 
         # compiler config
         comp_fam = self.toolchain.comp_family()
@@ -124,8 +130,8 @@ def configure_step(self):
         else:
             raise EasyBuildError("Compiler family '%s' currently unsupported.", comp_fam)
 
-        f.writelines(["setenv GMS_FORTRAN " + fortran_comp + "\n" + 
-            "setenv GMS_GFORTRAN_VERNO " + fortran_ver + "\n"])
+        installinfo_opts["GMS_FORTRAN"] = fortran_comp
+        installinfo_opts["GMS_GFORTRAN_VERNO"] = fortran_ver
 
         # math library config
         known_mathlibs = ['imkl', 'OpenBLAS', 'ATLAS', 'ACML']
@@ -140,6 +146,7 @@ def configure_step(self):
         except IndexError:
             raise EasyBuildError("None of the known math libraries (%s) available, giving up.", known_mathlibs)
 
+        # math library: special cases
         if mathlib == 'imkl':
             mathlib = 'mkl'
             mathlib_subfolder = 'mkl'
@@ -160,18 +167,18 @@ def configure_step(self):
         else:
             raise EasyBuildError("Software root of math libraries (%s) not found", mathlib)
 
-        f.writelines([
-            "setenv GMS_MATHLIB " + mathlib + "\n" + 
-            "setenv GMS_MATHLIB_PATH " + mathlib_path + "\n" +
-            "setenv GMS_LAPACK_LINK_LINE " + '"%s"' % mathlib_flags + "\n"])
+        installinfo_opts["GMS_MATHLIB"] = mathlib
+        installinfo_opts["GMS_MATHLIB_PATH"] = mathlib_path
+        installinfo_opts["GMS_LAPACK_LINK_LINE"] = '"%s"' % mathlib_flags
 
         # verify selected DDI communication layer
         known_ddi_comms = ['mpi', 'mixed', 'shmem', 'sockets']
         if not self.cfg['ddi_comm'] in known_ddi_comms:
-            raise EasyBuildError("Unsupported DDI communication layer specified (known: %s): %s",
-                                 known_ddi_comms, self.cfg['ddi_comm'])
+            raise EasyBuildError(
+                "Unsupported DDI communication layer specified (known: %s): %s", known_ddi_comms, self.cfg['ddi_comm']
+            )
         
-        f.writelines(["setenv GMS_DDI_COMM " + self.cfg['ddi_comm'] + "\n"])
+        installinfo_opts["GMS_DDI_COMM"] = self.cfg['ddi_comm']
 
         # MPI library config
         mpilib, mpilib_root, mpilib_path = None, None, None
@@ -192,28 +199,29 @@ def configure_step(self):
         else:
             mpilib, mpilib_root = '', ''
 
-        f.writelines(["setenv GMS_MPI_LIB " + mpilib + "\n" + 
-            "setenv GMS_MPI_PATH " + mpilib_root + "\n"])
+        installinfo_opts["GMS_MPI_LIB"] = mpilib
+        installinfo_opts["GMS_MPI_PATH"] = mpilib_root
 
         # OpenMP config
         if self.toolchain.options.get('openmp', None):
-            f. writelines(["setenv GMS_OPENMP true" + "\n"])
+            omp_enabled = "true"
         else:
-            f. writelines(["setenv GMS_OPENMP false" + "\n"])
+            omp_enabled = "false"
+
+        installinfo_opts["GMS_OPENMP"] = omp_enabled
 
         # These are extra programs which for now we simply set all to FALSE
-        f. writelines(["setenv GMS_MSUCC false " + "\n"])
-        f. writelines(["setenv GMS_LIBCCHEM false" + "\n"])
-        f. writelines(["setenv GMS_PHI none " + "\n"])
-        f. writelines(["setenv GMS_SHMTYPE sysv " + "\n"])
+        installinfo_opts["GMS_MSUCC"] = "false"
+        installinfo_opts["GMS_LIBCCHEM"] = "false"
+        installinfo_opts["GMS_PHI"] = "none"
+        installinfo_opts["GMS_SHMTYPE"] = "sysv"
 
         # Optional plug-ins and interfaces
         # libXC
-        plugs_opt = dict()
         if LooseVersion(self.version) >= LooseVersion('20210101'):
-            plugs_opt['GMS_LIBXC'] = "false"
+            installinfo_opts['GMS_LIBXC'] = "false"
             if get_software_root('libxc'):
-                plugs_opt['GMS_LIBXC'] = "true"
+                installinfo_opts['GMS_LIBXC'] = "true"
                 # the linker needs to be patched to use external libXC
                 lixc_libs = [os.path.join(os.environ['EBROOTLIBXC'], 'lib', l) for l in ['libxcf03.a', 'libxc.a']]
                 libxc_linker_flags = ' '.join(lixc_libs)
@@ -226,33 +234,35 @@ def configure_step(self):
                     raise EasyBuildError("Failed to patch %s: %s", lked, err)
         # MDI
         # needs https://github.com/MolSSI-MDI/MDI_Library
-        plugs_opt['GMS_MDI'] = "false"
+        installinfo_opts['GMS_MDI'] = "false"
         # VM2
-        plugs_opt['GMS_VM2'] = "false"
+        installinfo_opts['GMS_VM2'] = "false"
         # NBO
-        plugs_opt['NBO'] = "false"
+        installinfo_opts['NBO'] = "false"
         if get_software_root('NBO'):
-            plugs_opt['NBO'] = "true"
+            installinfo_opts['NBO'] = "true"
         # NEO
-        plugs_opt['NEO'] = "false"
+        installinfo_opts['NEO'] = "false"
         # TINKER
-        plugs_opt['TINKER'] = "false"
+        installinfo_opts['TINKER'] = "false"
         if get_software_root('TINKER'):
-            plugs_opt['TINKER'] = "true"
+            installinfo_opts['TINKER'] = "true"
         # VB2000
-        plugs_opt['VB2000'] = "false"
+        installinfo_opts['VB2000'] = "false"
         # XMVB
-        plugs_opt['XMVB'] = "false"
-        for opt in plugs_opt.items():
-            f. writelines(["setenv %s %s \n" % opt])
+        installinfo_opts['XMVB'] = "false"
 
         # add include paths from dependencies
-        f. writelines(['setenv GMS_FPE_FLAGS "%s" \n' % os.environ['CPPFLAGS']]) 
-        #f. writelines(["setenv GMS_FPE_FLAGS '-ffpe-trap=invalid,zero,overflow' " + "\n"]) # This seems to be useful for debugging 
-
-        f.close()
+        installinfo_opts["GMS_FPE_FLAGS"] = '"%s"' % os.environ['CPPFLAGS']
+        # might be useful for debugging 
+        # installinfo_opts["GMS_FPE_FLAGS"] = '"%s"' % os.environ['CPPFLAGS'] + "-ffpe-trap=invalid,zero,overflow"
 
-        self.log.debug("Contents of install.info:\n%s" % read_file(os.path.join(self.builddir, 'install.info')))
+        # write install.info file with configuration settings
+        # format: setenv KEY VALUE
+        installinfo_file = os.path.join(self.builddir, INSTALL_INFO)
+        txt = '\n'.join(["setenv %s %s" % (k, installinfo_opts[k]) for k in installinfo_opts])
+        write_file(installinfo_file, txt)
+        self.log.debug("Contents of install.info:\n%s" % read_file(installinfo_file))
 
         # patch hardcoded settings in rungms to use values specified in easyconfig file
         rungms = os.path.join(self.builddir, 'rungms')
@@ -402,7 +412,7 @@ def cleanup_step(self):
 
         # remove dedicated scratch directory (if any);
         # we must use a shell command for this, since the path may contain environment variables
-        (scratch_path, _) = run_cmd('echo "%s"' % self.cfg['scratch_dir'], simple=False)
+        (scratch_path, _) = run_cmd('printf "%%s" "%s"' % self.cfg['scratch_dir'], simple=False)
         if os.path.isdir(scratch_path):
             remove_dir(scratch_path)
             self.log.info("Removed test scratch: %s", scratch_path)

From 6dc3248b4136121736014455e82164351ace7325 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Sun, 12 Mar 2023 02:18:22 +0100
Subject: [PATCH 16/41] use specific version setting for each fortran compiler
 in gamess-us

---
 easybuild/easyblocks/g/gamess_us.py | 12 +++++++-----
 1 file changed, 7 insertions(+), 5 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 9fc3c64390..a069f271f5 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -120,18 +120,20 @@ def configure_step(self):
             fortran_comp = 'ifort'
             (out, _) = run_cmd("ifort -v", simple=False)
             res = re.search(r"^ifort version ([0-9]+)\.[0-9.]+$", out)
-            if res:
-                fortran_ver = res.group(1)
-            else:
+            try:
+                version_num = res.group(1)
+            except (AttributeError, IndexError):
                 raise EasyBuildError("Failed to determine ifort major version number")
+            fortran_version = {"GMS_IFORT_VERNO": version_num}
         elif comp_fam == toolchain.GCC:
             fortran_comp = 'gfortran'
-            fortran_ver = '.'.join(get_software_version('GCC').split('.')[:2])
+            version_num = '.'.join(get_software_version('GCC').split('.')[:2])
+            fortran_version = {"GMS_GFORTRAN_VERNO": version_num}
         else:
             raise EasyBuildError("Compiler family '%s' currently unsupported.", comp_fam)
 
         installinfo_opts["GMS_FORTRAN"] = fortran_comp
-        installinfo_opts["GMS_GFORTRAN_VERNO"] = fortran_ver
+        installinfo_opts.update(fortran_version)
 
         # math library config
         known_mathlibs = ['imkl', 'OpenBLAS', 'ATLAS', 'ACML']

From fa047dcd7cd0f26ab5728b11661ec623ef411d15 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Sun, 12 Mar 2023 02:43:13 +0100
Subject: [PATCH 17/41] add support for impi v2021+ to gamess-us easyblock

---
 easybuild/easyblocks/g/gamess_us.py | 13 +++++++------
 1 file changed, 7 insertions(+), 6 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index a069f271f5..221ba1ff0d 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -183,9 +183,8 @@ def configure_step(self):
         installinfo_opts["GMS_DDI_COMM"] = self.cfg['ddi_comm']
 
         # MPI library config
-        mpilib, mpilib_root, mpilib_path = None, None, None
+        mpilib, mpilib_path = '', ''
         if self.cfg['ddi_comm'] == 'mpi':
-
             known_mpilibs = ['impi', 'OpenMPI', 'MVAPICH2', 'MPICH2']
             for mpilib in known_mpilibs:
                 mpilib_root = get_software_root(mpilib)
@@ -195,14 +194,16 @@ def configure_step(self):
                 raise EasyBuildError("None of the known MPI libraries (%s) available, giving up.", known_mpilibs)
             mpilib_path = mpilib_root
             if mpilib == 'impi':
-                mpilib_path = os.path.join(mpilib_root, 'intel64')
+                impi_ver = get_software_version('impi')
+                if LooseVersion(impi_ver) >= LooseVersion("2021.0.0"):
+                    mpilib_path = os.path.join(mpilib_root, 'mpi', 'latest')
+                else:
+                    mpilib_path = os.path.join(mpilib_root, 'intel64')
             else:
                 mpilib = mpilib.lower()
-        else:
-            mpilib, mpilib_root = '', ''
 
         installinfo_opts["GMS_MPI_LIB"] = mpilib
-        installinfo_opts["GMS_MPI_PATH"] = mpilib_root
+        installinfo_opts["GMS_MPI_PATH"] = mpilib_path
 
         # OpenMP config
         if self.toolchain.options.get('openmp', None):

From c04d19d794b49a24db668649e142755e003605d0 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Sun, 12 Mar 2023 01:52:13 +0100
Subject: [PATCH 18/41] add extra option to gamess-us easyblock to disable
 hyperthreading

---
 easybuild/easyblocks/g/gamess_us.py | 5 +++++
 1 file changed, 5 insertions(+)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 221ba1ff0d..0d254ebfbb 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -69,6 +69,7 @@ def extra_options():
             'ddi_comm': ['mpi', "DDI communication layer to use", CUSTOM],
             'maxcpus': [None, "Maximum number of cores per node", MANDATORY],
             'maxnodes': [None, "Maximum number of nodes", MANDATORY],
+            'hyperthreading': [True, "Enable support for hyperthreading (2 threads per core)", CUSTOM],
             'runtest': [True, "Run GAMESS-US tests", CUSTOM],
             'scratch_dir': ['$TMPDIR', "dir for temporary binary files", CUSTOM],
             'user_scratch_dir': ['$TMPDIR', "dir for supplementary output files", CUSTOM],
@@ -284,6 +285,10 @@ def configure_step(self):
                 line = re.sub(r"^(\s*set\s*SCR)=.*", r"if ( ! $?SCR ) \1=%s" % self.cfg['scratch_dir'], line)
                 line = re.sub(r"^(\s*set\s*USERSCR)=.*", r"if ( ! $?USERSCR ) \1=%s" % self.cfg['user_scratch_dir'], line)
                 line = re.sub(r"^(df -k \$SCR)$", r"mkdir -p $SCR && mkdir -p $USERSCR && \1", line)
+                if self.cfg['hyperthreading'] is False:
+                    # disable hyperthreading (1 thread per core)
+                    line = re.sub(r"\$PPN \+ \$PPN", r"$PPN", line)
+                    line = re.sub(r"\$NCPUS \+ \$NCPUS", r"$NCPUS", line)
                 sys.stdout.write(line)
         except IOError as err:
             raise EasyBuildError("Failed to patch %s: %s", rungms, err)

From 440f9600fdab92d9aa41e33195a58dc5c56a8528 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Mon, 13 Mar 2023 00:32:41 +0100
Subject: [PATCH 19/41] set version of MKL in gamess-us easyblock

---
 easybuild/easyblocks/g/gamess_us.py | 10 ++++++----
 1 file changed, 6 insertions(+), 4 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 0d254ebfbb..dc56010716 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -152,13 +152,15 @@ def configure_step(self):
         # math library: special cases
         if mathlib == 'imkl':
             mathlib = 'mkl'
-            mathlib_subfolder = 'mkl'
-            mathlib_flags = '-lmkl_intel_lp64'
+            mathlib_subfolder = 'mkl/lib/intel64'
+            mkl_version = '12'
             imkl_ver = get_software_version('imkl')
             if LooseVersion(imkl_ver) >= LooseVersion("2021"):
+                # OneAPI version
                 mathlib_subfolder = 'mkl/latest/lib/intel64'
-            elif LooseVersion(imkl_ver) >= LooseVersion("2020"):
-                mathlib_subfolder = 'mkl/lib/intel64'
+                mkl_version = 'oneapi'
+            installinfo_opts["GMS_MKL_VERNO"] = mkl_version
+
         elif mathlib == 'openblas':
             mathlib_flags="-lopenblas -lgfortran"
             if LooseVersion(self.version) >= LooseVersion('20210101'):

From 45e9a3e48310e6fb4509453de48fbce4ebb6d4c0 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Mon, 13 Mar 2023 11:59:29 +0100
Subject: [PATCH 20/41] set parallelization of tests in gamess-us to 2
 processes

---
 easybuild/easyblocks/g/gamess_us.py | 11 +++++++----
 1 file changed, 7 insertions(+), 4 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index dc56010716..567a6c98ca 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -56,7 +56,9 @@
 from easybuild.tools.systemtools import POWER, X86_64
 from easybuild.tools.systemtools import get_cpu_architecture
 from easybuild.tools import toolchain
-INSTALL_INFO = 'install.info'
+
+GAMESS_INSTALL_INFO = 'install.info'
+GAMESS_TEST_TASKS = 2
 
 
 class EB_GAMESS_minus_US(EasyBlock):
@@ -265,10 +267,10 @@ def configure_step(self):
 
         # write install.info file with configuration settings
         # format: setenv KEY VALUE
-        installinfo_file = os.path.join(self.builddir, INSTALL_INFO)
+        installinfo_file = os.path.join(self.builddir, GAMESS_INSTALL_INFO)
         txt = '\n'.join(["setenv %s %s" % (k, installinfo_opts[k]) for k in installinfo_opts])
         write_file(installinfo_file, txt)
-        self.log.debug("Contents of install.info:\n%s" % read_file(installinfo_file))
+        self.log.debug("Contents of %s:\n%s" % (installinfo_file, read_file(installinfo_file)))
 
         # patch hardcoded settings in rungms to use values specified in easyconfig file
         rungms = os.path.join(self.builddir, 'rungms')
@@ -382,7 +384,8 @@ def test_step(self):
             tests_path = os.path.join(self.installdir, 'tests', 'standard')
             n_tests = len(fnmatch.filter(os.listdir(tests_path), '*.inp'))
             for i in range(1, n_tests+1):
-                test_cmd = ' '.join(test_env_vars + [rungms, 'exam%02d' % i, self.version, '1', '2'])
+                rungms_cmd = [rungms, 'exam%02d' % i, self.version, str(GAMESS_TEST_TASKS), str(GAMESS_TEST_TASKS)]
+                test_cmd = ' '.join(test_env_vars + rungms_cmd)
                 (out, _) = run_cmd(test_cmd, log_all=True, simple=False)
                 write_file('exam%02d.log' % i, out)
 

From a9de2fdf0a316ca70db760b8ad8154fd4d95a199 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Mon, 13 Mar 2023 15:19:16 +0100
Subject: [PATCH 21/41] fix gamess-us configuration for Intel MPI v2019+

---
 easybuild/easyblocks/g/gamess_us.py | 39 +++++++++++++++++++++--------
 1 file changed, 29 insertions(+), 10 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 567a6c98ca..7bbf77d906 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -191,21 +191,40 @@ def configure_step(self):
         mpilib, mpilib_path = '', ''
         if self.cfg['ddi_comm'] == 'mpi':
             known_mpilibs = ['impi', 'OpenMPI', 'MVAPICH2', 'MPICH2']
-            for mpilib in known_mpilibs:
-                mpilib_root = get_software_root(mpilib)
-                if mpilib_root is not None:
-                    break
-            if mpilib_root is None:
+            loaded_mpilib = [mpilib for mpilib in known_mpilibs if get_software_root(mpilib)]
+
+            # mpi library: default settings
+            try:
+                mpilib = loaded_mpilib[0].lower()
+                mpilib_root = get_software_root(loaded_mpilib[0])
+                mpilib_subfolder = ''
+            except IndexError:
                 raise EasyBuildError("None of the known MPI libraries (%s) available, giving up.", known_mpilibs)
-            mpilib_path = mpilib_root
+
             if mpilib == 'impi':
                 impi_ver = get_software_version('impi')
-                if LooseVersion(impi_ver) >= LooseVersion("2021.0.0"):
-                    mpilib_path = os.path.join(mpilib_root, 'mpi', 'latest')
+                if LooseVersion(impi_ver) >= LooseVersion("2021"):
+                    mpilib_subfolder = "mpi/latest"
                 else:
-                    mpilib_path = os.path.join(mpilib_root, 'intel64')
+                    mpilib_subfolder = "intel64"
+
+                if LooseVersion(impi_ver) >= LooseVersion("2019"):
+                    # fix rungms settings for newer versions of Intel MPI
+                    print("PATCH IMPI")
+                    rungms = os.path.join(self.builddir, 'rungms')
+                    try:
+                        for line in fileinput.input(rungms, inplace=1, backup='.orig'):
+                            line = re.sub(r"^(\s*setenv\s*I_MPI_STATS).*", r"# \1", line)
+                            line = re.sub(r"^(\s*setenv\s*I_MPI_WAIT_MODE)\s*enable.*", r"\1 1", line)
+                            sys.stdout.write(line)
+                    except IOError as err:
+                        raise EasyBuildError("Failed to patch Intel MPI settings in %s: %s", rungms, err)
+
+            if mpilib_root is not None:
+                mpilib_path = os.path.join(mpilib_root, mpilib_subfolder)
+                self.log.debug("Software root of MPI libraries set to: %s", mpilib_path)
             else:
-                mpilib = mpilib.lower()
+                raise EasyBuildError("Software root of MPI libraries (%s) not found", mpilib)
 
         installinfo_opts["GMS_MPI_LIB"] = mpilib
         installinfo_opts["GMS_MPI_PATH"] = mpilib_path

From b009762a6e9a40c2660da772cfc26b9762108dfc Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Mon, 20 Mar 2023 16:06:57 +0100
Subject: [PATCH 22/41] reduce minimum version for libxc support in gamess-us
 to 20200101

---
 easybuild/easyblocks/g/gamess_us.py | 2 +-
 1 file changed, 1 insertion(+), 1 deletion(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 7bbf77d906..9b9149cb74 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -245,7 +245,7 @@ def configure_step(self):
 
         # Optional plug-ins and interfaces
         # libXC
-        if LooseVersion(self.version) >= LooseVersion('20210101'):
+        if LooseVersion(self.version) >= LooseVersion('20200101'):
             installinfo_opts['GMS_LIBXC'] = "false"
             if get_software_root('libxc'):
                 installinfo_opts['GMS_LIBXC'] = "true"

From c4f0baec11cbb45831d83b0f21197204be817954 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Mon, 20 Mar 2023 16:07:36 +0100
Subject: [PATCH 23/41] add Alex Domingo as author of gamess-us easyblock

---
 easybuild/easyblocks/g/gamess_us.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 9b9149cb74..aff9753f4e 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -33,6 +33,7 @@
 @author: Toon Willems (Ghent University)
 @author: Pablo Escobar (sciCORE, SIB, University of Basel)
 @author: Benjamin Roberts (The University of Auckland)
+@author: Alex Domingo (Vrije Universiteit Brussel)
 """
 import fileinput
 import glob

From 1505dc54499e85e45af4db1938aea55f8d145e8c Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Wed, 6 Dec 2023 18:18:06 +0100
Subject: [PATCH 24/41] fix code formatting in gamess_us easyblock

---
 easybuild/easyblocks/g/gamess_us.py | 20 +++++++++++---------
 1 file changed, 11 insertions(+), 9 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index ea8f10da33..cf8bdd00d9 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -38,7 +38,6 @@
 import fileinput
 import glob
 import os
-import random
 import re
 import shutil
 import sys
@@ -165,7 +164,7 @@ def configure_step(self):
             installinfo_opts["GMS_MKL_VERNO"] = mkl_version
 
         elif mathlib == 'openblas':
-            mathlib_flags="-lopenblas -lgfortran"
+            mathlib_flags = "-lopenblas -lgfortran"
             if LooseVersion(self.version) >= LooseVersion('20210101'):
                 mathlib_subfolder = 'lib'
 
@@ -185,7 +184,7 @@ def configure_step(self):
             raise EasyBuildError(
                 "Unsupported DDI communication layer specified (known: %s): %s", known_ddi_comms, self.cfg['ddi_comm']
             )
-        
+
         installinfo_opts["GMS_DDI_COMM"] = self.cfg['ddi_comm']
 
         # MPI library config
@@ -282,7 +281,7 @@ def configure_step(self):
 
         # add include paths from dependencies
         installinfo_opts["GMS_FPE_FLAGS"] = '"%s"' % os.environ['CPPFLAGS']
-        # might be useful for debugging 
+        # might be useful for debugging
         # installinfo_opts["GMS_FPE_FLAGS"] = '"%s"' % os.environ['CPPFLAGS'] + "-ffpe-trap=invalid,zero,overflow"
 
         # write install.info file with configuration settings
@@ -307,7 +306,9 @@ def configure_step(self):
                 line = re.sub(r"^(\s*)(setenv\s*LD_LIBRARY_PATH\s*/.*)", r"\1#\2", line)
                 # scratch directory paths
                 line = re.sub(r"^(\s*set\s*SCR)=.*", r"if ( ! $?SCR ) \1=%s" % self.cfg['scratch_dir'], line)
-                line = re.sub(r"^(\s*set\s*USERSCR)=.*", r"if ( ! $?USERSCR ) \1=%s" % self.cfg['user_scratch_dir'], line)
+                line = re.sub(
+                    r"^(\s*set\s*USERSCR)=.*", r"if ( ! $?USERSCR ) \1=%s" % self.cfg['user_scratch_dir'], line
+                )
                 line = re.sub(r"^(df -k \$SCR)$", r"mkdir -p $SCR && mkdir -p $USERSCR && \1", line)
                 if self.cfg['hyperthreading'] is False:
                     # disable hyperthreading (1 thread per core)
@@ -325,20 +326,22 @@ def configure_step(self):
                 line = re.sub(r"^(\s*set MAXNODES)=.*", r"\1=%s" % self.cfg['maxnodes'], line, 1)
                 sys.stdout.write(line)
         except IOError as err:
-                raise EasyBuildError("Failed to patch compddi", compddi, err)
+            raise EasyBuildError("Failed to patch compddi", compddi, err)
 
         # for GAMESS-US 20200630-R1 we need to build the actvte.x program
         if self.version == "20200630-R1":
             actvte = os.path.join(self.builddir, 'tools/actvte.code')
             try:
                 for line in fileinput.input(actvte, inplace=1, backup='.orig'):
-                    line = re.sub("\*UNX", "    ", line)
+                    line = re.sub("[*]UNX", "    ", line)
                     sys.stdout.write(line)
             except IOError as err:
                 raise EasyBuildError("Failed to patch actvte.code", actvte, err)
             # compiling
             run_cmd("mv %s/tools/actvte.code" % self.builddir + " %s/tools/actvte.f" % self.builddir)
-            run_cmd("%s -o " % fortran_comp + " %s/tools/actvte.x" % self.builddir + " %s/tools/actvte.f" % self.builddir)
+            run_cmd(
+                "%s -o " % fortran_comp + " %s/tools/actvte.x" % self.builddir + " %s/tools/actvte.f" % self.builddir
+            )
 
     def build_step(self):
         """Custom build procedure for GAMESS-US: using compddi, compall and lked scripts."""
@@ -449,4 +452,3 @@ def cleanup_step(self):
         if os.path.isdir(scratch_path):
             remove_dir(scratch_path)
             self.log.info("Removed test scratch: %s", scratch_path)
-

From 9fd5be5e4a6b5d67084c87829fd25a439a1038d6 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Wed, 6 Dec 2023 18:20:39 +0100
Subject: [PATCH 25/41] fix variable names in gamess_us easyblock

---
 easybuild/easyblocks/g/gamess_us.py | 4 ++--
 1 file changed, 2 insertions(+), 2 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index cf8bdd00d9..02a073fc4c 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -118,7 +118,7 @@ def configure_step(self):
 
         # compiler config
         comp_fam = self.toolchain.comp_family()
-        fortran_comp, fortran_ver = None, None
+        fortran_comp, fortran_version = None, None
         if comp_fam == toolchain.INTELCOMP:
             fortran_comp = 'ifort'
             (out, _) = run_cmd("ifort -v", simple=False)
@@ -250,7 +250,7 @@ def configure_step(self):
             if get_software_root('libxc'):
                 installinfo_opts['GMS_LIBXC'] = "true"
                 # the linker needs to be patched to use external libXC
-                lixc_libs = [os.path.join(os.environ['EBROOTLIBXC'], 'lib', l) for l in ['libxcf03.a', 'libxc.a']]
+                lixc_libs = [os.path.join(os.environ['EBROOTLIBXC'], 'lib', lib) for lib in ['libxcf03.a', 'libxc.a']]
                 libxc_linker_flags = ' '.join(lixc_libs)
                 try:
                     lked = os.path.join(self.builddir, 'lked')

From 2bd1871e9fc3bfac327036740f0ba0a897cf1088 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Mon, 11 Dec 2023 15:29:20 +0100
Subject: [PATCH 26/41] disable libcchem2 support in GAMESS-US v20230601+

---
 easybuild/easyblocks/g/gamess_us.py | 6 +++++-
 1 file changed, 5 insertions(+), 1 deletion(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 02a073fc4c..d9c98da3c2 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -239,9 +239,13 @@ def configure_step(self):
 
         # These are extra programs which for now we simply set all to FALSE
         installinfo_opts["GMS_MSUCC"] = "false"
-        installinfo_opts["GMS_LIBCCHEM"] = "false"
         installinfo_opts["GMS_PHI"] = "none"
         installinfo_opts["GMS_SHMTYPE"] = "sysv"
+        installinfo_opts["GMS_LIBCCHEM"] = "false"  # libcchem
+        if LooseVersion(self.version) >= LooseVersion('20230601'):
+            # install options for libcchem2
+            installinfo_opts["GMS_HPCCHEM"] = "false"
+            installinfo_opts["GMS_HPCCHEM_USE_DATA_SERVERS"] = "false"
 
         # Optional plug-ins and interfaces
         # libXC

From d46d5a12ed74810772e35399ec2508080f287a80 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Tue, 12 Dec 2023 09:22:01 +0100
Subject: [PATCH 27/41] disable OpenMP offloading on Intel GPUs in GAMESS-US

---
 easybuild/easyblocks/g/gamess_us.py | 6 ++++++
 1 file changed, 6 insertions(+)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index d9c98da3c2..318a84594d 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -237,6 +237,12 @@ def configure_step(self):
 
         installinfo_opts["GMS_OPENMP"] = omp_enabled
 
+        # Accelerators (disabled)
+        # TODO: add support for GPUs
+        if LooseVersion(self.version) >= LooseVersion('20230601'):
+            # offloading onto Intel GPUs
+            installinfo_opts["GMS_OPENMP_OFFLOAD"] = "false"
+
         # These are extra programs which for now we simply set all to FALSE
         installinfo_opts["GMS_MSUCC"] = "false"
         installinfo_opts["GMS_PHI"] = "none"

From c0c0e5e7a85489a1b73baa9bb598633176fdbcb1 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Tue, 12 Dec 2023 09:22:20 +0100
Subject: [PATCH 28/41] disable Michigan State University code in GAMESS-US

---
 easybuild/easyblocks/g/gamess_us.py | 2 ++
 1 file changed, 2 insertions(+)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 318a84594d..f3f0d1da17 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -252,6 +252,8 @@ def configure_step(self):
             # install options for libcchem2
             installinfo_opts["GMS_HPCCHEM"] = "false"
             installinfo_opts["GMS_HPCCHEM_USE_DATA_SERVERS"] = "false"
+            # build Michigan State University code
+            installinfo_opts["GMS_MSUAUTO"] = "false"
 
         # Optional plug-ins and interfaces
         # libXC

From df5cfd1c04c29fe927c1aa1bec53b542f49ee137 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Tue, 12 Dec 2023 14:02:11 +0100
Subject: [PATCH 29/41] disable RISM plugin in GAMESS-US v20230601+

---
 easybuild/easyblocks/g/gamess_us.py | 7 +++++--
 1 file changed, 5 insertions(+), 2 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index f3f0d1da17..5a45ddc9ba 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -274,20 +274,23 @@ def configure_step(self):
         # MDI
         # needs https://github.com/MolSSI-MDI/MDI_Library
         installinfo_opts['GMS_MDI'] = "false"
-        # VM2
-        installinfo_opts['GMS_VM2'] = "false"
         # NBO
         installinfo_opts['NBO'] = "false"
         if get_software_root('NBO'):
             installinfo_opts['NBO'] = "true"
         # NEO
         installinfo_opts['NEO'] = "false"
+        # RISM
+        if LooseVersion(self.version) >= LooseVersion('20230601'):
+            installinfo_opts['RISM'] = "false"
         # TINKER
         installinfo_opts['TINKER'] = "false"
         if get_software_root('TINKER'):
             installinfo_opts['TINKER'] = "true"
         # VB2000
         installinfo_opts['VB2000'] = "false"
+        # VM2
+        installinfo_opts['GMS_VM2'] = "false"
         # XMVB
         installinfo_opts['XMVB'] = "false"
 

From b4b7479553c5e89bc3b7fff2f99cb939659bab19 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Fri, 15 Dec 2023 11:40:05 +0100
Subject: [PATCH 30/41] run GAMESS-US tests following the parallelism set in
 parallel setting

---
 easybuild/easyblocks/g/gamess_us.py | 10 +++++-----
 1 file changed, 5 insertions(+), 5 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 5a45ddc9ba..28614e4b0f 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -58,7 +58,6 @@
 from easybuild.tools import toolchain
 
 GAMESS_INSTALL_INFO = 'install.info'
-GAMESS_TEST_TASKS = 2
 
 
 class EB_GAMESS_minus_US(EasyBlock):
@@ -420,9 +419,10 @@ def test_step(self):
             # run all exam<id> tests, dump output to exam<id>.log
             # we let Python count the number of *.inp files as that changes
             tests_path = os.path.join(self.installdir, 'tests', 'standard')
-            n_tests = len(fnmatch.filter(os.listdir(tests_path), '*.inp'))
-            for i in range(1, n_tests+1):
-                rungms_cmd = [rungms, 'exam%02d' % i, self.version, str(GAMESS_TEST_TASKS), str(GAMESS_TEST_TASKS)]
+            tests_num = len(fnmatch.filter(os.listdir(tests_path), '*.inp'))
+            tests_procs = str(self.cfg['parallel'])
+            for i in range(1, tests_num+1):
+                rungms_cmd = [rungms, 'exam%02d' % i, self.version, tests_procs, tests_procs]
                 test_cmd = ' '.join(test_env_vars + rungms_cmd)
                 (out, _) = run_cmd(test_cmd, log_all=True, simple=False)
                 write_file('exam%02d.log' % i, out)
@@ -430,7 +430,7 @@ def test_step(self):
             # verify output of tests
             check_cmd = os.path.join(self.installdir, 'tests', 'standard', 'checktst')
             (out, _) = run_cmd(check_cmd, log_all=True, simple=False)
-            success_regex = re.compile("^All %d test results are correct" % n_tests, re.M)
+            success_regex = re.compile("^All %d test results are correct" % tests_num, re.M)
             if success_regex.search(out):
                 self.log.info("All tests ran successfully!")
             else:

From a017f26b9391cdf4494a112a2893b31cb0018262 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Sat, 16 Dec 2023 00:39:31 +0100
Subject: [PATCH 31/41] blacklist GAMESS-US tests not compatible with parallel
 execution

---
 easybuild/easyblocks/g/gamess_us.py | 47 ++++++++++++++++++-----------
 1 file changed, 29 insertions(+), 18 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 28614e4b0f..4eb717c836 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -42,7 +42,6 @@
 import shutil
 import sys
 import tempfile
-import fnmatch
 
 from distutils.version import LooseVersion
 
@@ -58,7 +57,14 @@
 from easybuild.tools import toolchain
 
 GAMESS_INSTALL_INFO = 'install.info'
-
+GAMESS_MPI_TEST_BLACKLIST = [
+    'exam05',  # only the gradients for CITYP=CIS run in parallel
+    'exam32',  # only CCTYP=CCSD or CCTYP=CCSD(T) can run in parallel
+    'exam42',  # ROHF'S CCTYP must be CCSD or CR-CCL, with serial execution
+    'exam45',  # only CCTYP=CCSD or CCTYP=CCSD(T) can run in parallel
+    'exam46',  # ROHF'S CCTYP must be CCSD or CR-CCL, with serial execution
+    'exam47',  # ROHF'S CCTYP must be CCSD or CR-CCL, with serial execution
+]
 
 class EB_GAMESS_minus_US(EasyBlock):
     """Support for building/installing GAMESS-US."""
@@ -402,11 +408,16 @@ def test_step(self):
             cwd = change_dir(self.testdir)
 
             # copy input files for exam<id> standard tests
+            target_tests = []
             for test_input in glob.glob(os.path.join(self.installdir, 'tests', 'standard', 'exam*.inp')):
-                try:
-                    shutil.copy2(test_input, os.getcwd())
-                except OSError as err:
-                    raise EasyBuildError("Failed to copy %s to %s: %s", test_input, os.getcwd(), err)
+                test_name = os.path.splitext(os.path.basename(test_input))[0]
+                if test_name not in GAMESS_MPI_TEST_BLACKLIST:
+                    try:
+                        shutil.copy2(test_input, os.getcwd())
+                    except OSError as err:
+                        raise EasyBuildError("Failed to copy %s to %s: %s", test_input, os.getcwd(), err)
+                    else:
+                        target_tests.append(test_name)
 
             rungms = os.path.join(self.installdir, 'rungms')
             test_env_vars = ['export OMP_NUM_THREADS=1; TMPDIR=%s' % self.testdir]
@@ -416,25 +427,25 @@ def test_step(self):
                     'I_MPI_HYDRA_BOOTSTRAP=fork',  # tests are only run locally (2 processes), so no SSH required
                 ])
 
-            # run all exam<id> tests, dump output to exam<id>.log
-            # we let Python count the number of *.inp files as that changes
-            tests_path = os.path.join(self.installdir, 'tests', 'standard')
-            tests_num = len(fnmatch.filter(os.listdir(tests_path), '*.inp'))
+            # run target exam<id> tests, dump output to exam<id>.log
             tests_procs = str(self.cfg['parallel'])
-            for i in range(1, tests_num+1):
-                rungms_cmd = [rungms, 'exam%02d' % i, self.version, tests_procs, tests_procs]
+            for test_exam in target_tests:
+                rungms_cmd = [rungms, test_exam, self.version, tests_procs, tests_procs]
                 test_cmd = ' '.join(test_env_vars + rungms_cmd)
                 (out, _) = run_cmd(test_cmd, log_all=True, simple=False)
-                write_file('exam%02d.log' % i, out)
+                write_file('%s.log' % test_exam, out)
 
-            # verify output of tests
             check_cmd = os.path.join(self.installdir, 'tests', 'standard', 'checktst')
             (out, _) = run_cmd(check_cmd, log_all=True, simple=False)
-            success_regex = re.compile("^All %d test results are correct" % tests_num, re.M)
-            if success_regex.search(out):
-                self.log.info("All tests ran successfully!")
+
+            # verify output of tests
+            failed_regex = re.compile(r"^.*!!FAILED\.$", re.M)
+            failed_tests = [exam[0:6] for exam in failed_regex.findall(out)]
+            if set(failed_tests) == set(GAMESS_MPI_TEST_BLACKLIST):
+                blacklisted_msg = "(blacklisted: %s)" % ", ".join(GAMESS_MPI_TEST_BLACKLIST)
+                self.log.info("All target tests ran successfully! %s", blacklisted_msg)
             else:
-                raise EasyBuildError("Not all tests ran successfully...")
+                raise EasyBuildError("ERROR: Not all target tests ran successfully")
 
             change_dir(cwd)
 

From a9d1ef0f43c247e3e1e6041061935f0317a3729e Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Mon, 18 Dec 2023 10:32:19 +0100
Subject: [PATCH 32/41] run GAMESS-US tests in the scratch directory

---
 easybuild/easyblocks/g/gamess_us.py | 27 ++++++++++++++++++---------
 1 file changed, 18 insertions(+), 9 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 4eb717c836..dcdc5728d9 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -49,7 +49,7 @@
 from easybuild.framework.easyconfig import CUSTOM, MANDATORY
 from easybuild.tools.build_log import EasyBuildError
 from easybuild.tools.config import build_option
-from easybuild.tools.filetools import change_dir, read_file, write_file, remove_dir
+from easybuild.tools.filetools import change_dir, mkdir, read_file, write_file, remove_dir
 from easybuild.tools.modules import get_software_root, get_software_version
 from easybuild.tools.run import run_cmd
 from easybuild.tools.systemtools import POWER, X86_64
@@ -87,9 +87,20 @@ def __init__(self, *args, **kwargs):
         """Easyblock constructor, enable building in installation directory."""
         super(EB_GAMESS_minus_US, self).__init__(*args, **kwargs)
         self.build_in_installdir = True
+
+        # resolve path to scratch dir and make it
+        scratch_dir_resolved = os.path.expandvars(self.cfg['scratch_dir'])
+        if "$" in scratch_dir_resolved:
+            error_msg = "Provided scratch directory '%s' does not resolve into a path."
+            raise EasyBuildError(error_msg, self.cfg['scratch_dir'])
+
+        mkdir(scratch_dir_resolved, parents=True)
+
         self.testdir = None
         if self.cfg['runtest']:
-            self.testdir = tempfile.mkdtemp()
+            # run tests in scratch dir
+            self.testdir = tempfile.mkdtemp(dir=scratch_dir_resolved)
+
             # make sure test dir doesn't contain [ or ], rungms csh script doesn't handle that well ("set: No match")
             if re.search(r'[\[\]]', self.testdir):
                 error_msg = "Temporary dir for tests '%s' will cause problems with rungms csh script"
@@ -420,7 +431,7 @@ def test_step(self):
                         target_tests.append(test_name)
 
             rungms = os.path.join(self.installdir, 'rungms')
-            test_env_vars = ['export OMP_NUM_THREADS=1; TMPDIR=%s' % self.testdir]
+            test_env_vars = ['export OMP_NUM_THREADS=1; SCR=%s' % self.testdir]
             if self.toolchain.mpi_family() == toolchain.INTELMPI:
                 test_env_vars.extend([
                     'I_MPI_FALLBACK=enable',  # enable fallback in case first fabric fails (see $I_MPI_FABRICS_LIST)
@@ -472,9 +483,7 @@ def cleanup_step(self):
         """Cleanup set."""
         super(EB_GAMESS_minus_US, self).cleanup_step()
 
-        # remove dedicated scratch directory (if any);
-        # we must use a shell command for this, since the path may contain environment variables
-        (scratch_path, _) = run_cmd('printf "%%s" "%s"' % self.cfg['scratch_dir'], simple=False)
-        if os.path.isdir(scratch_path):
-            remove_dir(scratch_path)
-            self.log.info("Removed test scratch: %s", scratch_path)
+        # remove test directory
+        if os.path.isdir(self.testdir):
+            remove_dir(self.testdir)
+            self.log.info("Removed test scratch: %s", self.testdir)

From da4b7770252ffa37cfe29c6c589440b84b48cab2 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Mon, 18 Dec 2023 11:12:46 +0100
Subject: [PATCH 33/41] fix code formatting in GAMESS-US easyblock

---
 easybuild/easyblocks/g/gamess_us.py | 1 +
 1 file changed, 1 insertion(+)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index dcdc5728d9..f1f941ca98 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -66,6 +66,7 @@
     'exam47',  # ROHF'S CCTYP must be CCSD or CR-CCL, with serial execution
 ]
 
+
 class EB_GAMESS_minus_US(EasyBlock):
     """Support for building/installing GAMESS-US."""
 

From b839b5dd1e09c7191304046fe79c9434a068b2c1 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Mon, 18 Dec 2023 14:05:55 +0100
Subject: [PATCH 34/41] move cleanup of test dir back to test step of GAMESS-US

---
 easybuild/easyblocks/g/gamess_us.py | 14 +++++---------
 1 file changed, 5 insertions(+), 9 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index f1f941ca98..22e2d711c4 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -459,7 +459,12 @@ def test_step(self):
             else:
                 raise EasyBuildError("ERROR: Not all target tests ran successfully")
 
+            # cleanup
             change_dir(cwd)
+            try:
+                remove_dir(self.testdir)
+            except OSError as err:
+                raise EasyBuildError("Failed to remove test directory %s: %s", self.testdir, err)
 
     def install_step(self):
         """Skip install step, since we're building in the install directory."""
@@ -479,12 +484,3 @@ def make_module_extra(self):
         txt += self.module_generator.set_environment('GAMESSUSROOT', self.installdir)
         txt += self.module_generator.prepend_paths("PATH", [''])
         return txt
-
-    def cleanup_step(self):
-        """Cleanup set."""
-        super(EB_GAMESS_minus_US, self).cleanup_step()
-
-        # remove test directory
-        if os.path.isdir(self.testdir):
-            remove_dir(self.testdir)
-            self.log.info("Removed test scratch: %s", self.testdir)

From cf206fb485fdcda4344f45c677811ee57550cca3 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Mon, 18 Dec 2023 14:07:03 +0100
Subject: [PATCH 35/41] replace shutil.copy2 with filetools.copy_files method
 in GAMESS-US

---
 easybuild/easyblocks/g/gamess_us.py | 13 ++++++++-----
 1 file changed, 8 insertions(+), 5 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 22e2d711c4..b6e6655e75 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -39,7 +39,6 @@
 import glob
 import os
 import re
-import shutil
 import sys
 import tempfile
 
@@ -49,7 +48,7 @@
 from easybuild.framework.easyconfig import CUSTOM, MANDATORY
 from easybuild.tools.build_log import EasyBuildError
 from easybuild.tools.config import build_option
-from easybuild.tools.filetools import change_dir, mkdir, read_file, write_file, remove_dir
+from easybuild.tools.filetools import change_dir, copy_file, mkdir, read_file, write_file, remove_dir
 from easybuild.tools.modules import get_software_root, get_software_version
 from easybuild.tools.run import run_cmd
 from easybuild.tools.systemtools import POWER, X86_64
@@ -417,7 +416,11 @@ def test_step(self):
                 self.log.info("Skipping testing of GAMESS-US as MPI tests need at least 2 CPU cores to run")
                 return
 
-            cwd = change_dir(self.testdir)
+            try:
+                cwd = os.getcwd()
+                change_dir(self.testdir)
+            except OSError as err:
+                raise EasyBuildError("Failed to move to temporary directory for running tests: %s", err)
 
             # copy input files for exam<id> standard tests
             target_tests = []
@@ -425,9 +428,9 @@ def test_step(self):
                 test_name = os.path.splitext(os.path.basename(test_input))[0]
                 if test_name not in GAMESS_MPI_TEST_BLACKLIST:
                     try:
-                        shutil.copy2(test_input, os.getcwd())
+                        copy_file(test_input, self.testdir)
                     except OSError as err:
-                        raise EasyBuildError("Failed to copy %s to %s: %s", test_input, os.getcwd(), err)
+                        raise EasyBuildError("Failed to copy %s to %s: %s", test_input, self.testdir, err)
                     else:
                         target_tests.append(test_name)
 

From 2d513f25aa9d6d1c7ef005678d1dbcffc3898f1a Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Mon, 18 Dec 2023 14:09:46 +0100
Subject: [PATCH 36/41] replace distutils.LooseVersion with
 easybuild.tools.LooseVersion in GAMESS-US easyblock

---
 easybuild/easyblocks/g/gamess_us.py | 4 +---
 1 file changed, 1 insertion(+), 3 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index b6e6655e75..e8fd7d8512 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -42,8 +42,6 @@
 import sys
 import tempfile
 
-from distutils.version import LooseVersion
-
 from easybuild.framework.easyblock import EasyBlock
 from easybuild.framework.easyconfig import CUSTOM, MANDATORY
 from easybuild.tools.build_log import EasyBuildError
@@ -53,7 +51,7 @@
 from easybuild.tools.run import run_cmd
 from easybuild.tools.systemtools import POWER, X86_64
 from easybuild.tools.systemtools import get_cpu_architecture
-from easybuild.tools import toolchain
+from easybuild.tools import LooseVersion, toolchain
 
 GAMESS_INSTALL_INFO = 'install.info'
 GAMESS_MPI_TEST_BLACKLIST = [

From 9af8f84c87e8d57a5a52f59def57c99f2538ab34 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Thu, 21 Dec 2023 09:46:41 +0100
Subject: [PATCH 37/41] add support for GMS_THREADED_BLAS in 2023+ versions of
 GAMESS-US

---
 easybuild/easyblocks/g/gamess_us.py | 23 +++++++++++++----------
 1 file changed, 13 insertions(+), 10 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index e8fd7d8512..0c73fc6063 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -130,7 +130,7 @@ def configure_step(self):
         installinfo_opts["GMS_TARGET"] = machinetype
         installinfo_opts["GMS_HPC_SYSTEM_TARGET"] = "generic"
 
-        # compiler config
+        # Compiler config
         comp_fam = self.toolchain.comp_family()
         fortran_comp, fortran_version = None, None
         if comp_fam == toolchain.INTELCOMP:
@@ -152,7 +152,15 @@ def configure_step(self):
         installinfo_opts["GMS_FORTRAN"] = fortran_comp
         installinfo_opts.update(fortran_version)
 
-        # math library config
+        # OpenMP config
+        if self.toolchain.options.get('openmp', None):
+            omp_enabled = "true"
+        else:
+            omp_enabled = "false"
+
+        installinfo_opts["GMS_OPENMP"] = omp_enabled
+
+        # Math library config
         known_mathlibs = ['imkl', 'OpenBLAS', 'ATLAS', 'ACML']
         loaded_mathlib = [mathlib for mathlib in known_mathlibs if get_software_root(mathlib)]
 
@@ -177,6 +185,9 @@ def configure_step(self):
                 mkl_version = 'oneapi'
             installinfo_opts["GMS_MKL_VERNO"] = mkl_version
 
+            if LooseVersion(self.version) >= LooseVersion('20230601'):
+                installinfo_opts["GMS_THREADED_BLAS"] = omp_enabled
+
         elif mathlib == 'openblas':
             mathlib_flags = "-lopenblas -lgfortran"
             if LooseVersion(self.version) >= LooseVersion('20210101'):
@@ -243,14 +254,6 @@ def configure_step(self):
         installinfo_opts["GMS_MPI_LIB"] = mpilib
         installinfo_opts["GMS_MPI_PATH"] = mpilib_path
 
-        # OpenMP config
-        if self.toolchain.options.get('openmp', None):
-            omp_enabled = "true"
-        else:
-            omp_enabled = "false"
-
-        installinfo_opts["GMS_OPENMP"] = omp_enabled
-
         # Accelerators (disabled)
         # TODO: add support for GPUs
         if LooseVersion(self.version) >= LooseVersion('20230601'):

From c79e6e250d03ef6013b7d63677bfd25dd8f65b83 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Sat, 3 Feb 2024 10:58:24 +0100
Subject: [PATCH 38/41] execute all tests in serial for non-mpi builds of
 GAMESS-US

---
 easybuild/easyblocks/g/gamess_us.py | 90 ++++++++++++++++-------------
 1 file changed, 51 insertions(+), 39 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 0c73fc6063..d68e96c2db 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -54,7 +54,7 @@
 from easybuild.tools import LooseVersion, toolchain
 
 GAMESS_INSTALL_INFO = 'install.info'
-GAMESS_MPI_TEST_BLACKLIST = [
+GAMESS_SERIAL_TESTS = [
     'exam05',  # only the gradients for CITYP=CIS run in parallel
     'exam32',  # only CCTYP=CCSD or CCTYP=CCSD(T) can run in parallel
     'exam42',  # ROHF'S CCTYP must be CCSD or CR-CCL, with serial execution
@@ -406,60 +406,72 @@ def build_step(self):
 
     def test_step(self):
         """Run GAMESS-US tests (if 'runtest' easyconfig parameter is set to True)."""
-        # don't use provided 'runall' script for tests, since that only runs the tests single-core
         if self.cfg['runtest']:
-
-            if not build_option('mpi_tests'):
-                self.log.info("Skipping testing of GAMESS-US since MPI testing is disabled")
-                return
-
-            if int(self.cfg['parallel']) < 2:
-                self.log.info("Skipping testing of GAMESS-US as MPI tests need at least 2 CPU cores to run")
-                return
-
+            # Avoid provided 'runall' script for tests, since that only runs the tests in serial
+            # Tests must be run in parallel for MPI builds and can be run serial for other build types
+
+            target_tests = [
+                # (test name, path to test input)
+                (os.path.splitext(os.path.basename(exam_file))[0], exam_file)
+                for exam_file in glob.glob(os.path.join(self.installdir, 'tests', 'standard', 'exam*.inp'))
+            ]
+            test_procs = "1"
+            test_env_vars = ['export OMP_NUM_THREADS=1']
+
+            if self.cfg['ddi_comm'] == 'mpi':
+                if not build_option('mpi_tests'):
+                    self.log.info("Skipping tests of MPI build of GAMESS-US by user request ('mpi_tests' is disabled)")
+                    retur
+
+                # MPI builds can only run tests that support parallel execution
+                if int(self.cfg['parallel']) < 2:
+                    self.log.info("Skipping testing of GAMESS-US as MPI tests need at least 2 CPU cores to run")
+                    return
+
+                test_procs = str(self.cfg['parallel'])
+                target_tests = [exam for exam in target_tests if exam[0] not in GAMESS_SERIAL_TESTS]
+
+                if self.toolchain.mpi_family() == toolchain.INTELMPI:
+                    test_env_vars.extend([
+                        'export I_MPI_FALLBACK=enable',  # enable fallback in case first fabric fails (see $I_MPI_FABRICS_LIST)
+                        'export I_MPI_HYDRA_BOOTSTRAP=fork',  # tests are only run locally (2 processes), so no SSH required
+                    ])
+
+            # Prepare test directory to run tests
             try:
                 cwd = os.getcwd()
                 change_dir(self.testdir)
             except OSError as err:
                 raise EasyBuildError("Failed to move to temporary directory for running tests: %s", err)
 
-            # copy input files for exam<id> standard tests
-            target_tests = []
-            for test_input in glob.glob(os.path.join(self.installdir, 'tests', 'standard', 'exam*.inp')):
-                test_name = os.path.splitext(os.path.basename(test_input))[0]
-                if test_name not in GAMESS_MPI_TEST_BLACKLIST:
-                    try:
-                        copy_file(test_input, self.testdir)
-                    except OSError as err:
-                        raise EasyBuildError("Failed to copy %s to %s: %s", test_input, self.testdir, err)
-                    else:
-                        target_tests.append(test_name)
+            for exam, exam_file in target_tests:
+                try:
+                    copy_file(exam_file, self.testdir)
+                except OSError as err:
+                    raise EasyBuildError("Failed to copy test '%s' to %s: %s", exam, self.testdir, err)
 
-            rungms = os.path.join(self.installdir, 'rungms')
-            test_env_vars = ['export OMP_NUM_THREADS=1; SCR=%s' % self.testdir]
-            if self.toolchain.mpi_family() == toolchain.INTELMPI:
-                test_env_vars.extend([
-                    'I_MPI_FALLBACK=enable',  # enable fallback in case first fabric fails (see $I_MPI_FABRICS_LIST)
-                    'I_MPI_HYDRA_BOOTSTRAP=fork',  # tests are only run locally (2 processes), so no SSH required
-                ])
+            test_env_vars.append('SCR=%s' % self.testdir)
 
             # run target exam<id> tests, dump output to exam<id>.log
-            tests_procs = str(self.cfg['parallel'])
-            for test_exam in target_tests:
-                rungms_cmd = [rungms, test_exam, self.version, tests_procs, tests_procs]
-                test_cmd = ' '.join(test_env_vars + rungms_cmd)
-                (out, _) = run_cmd(test_cmd, log_all=True, simple=False)
-                write_file('%s.log' % test_exam, out)
+            rungms = os.path.join(self.installdir, 'rungms')
+            for exam, exam_file in target_tests:
+                rungms_prefix = ' && '.join(test_env_vars)
+                test_cmd = [rungms_prefix, rungms, exam_file, self.version, test_procs, test_procs]
+                (out, _) = run_cmd(' '.join(test_cmd), log_all=True, simple=False)
+                write_file('%s.log' % exam, out)
 
             check_cmd = os.path.join(self.installdir, 'tests', 'standard', 'checktst')
             (out, _) = run_cmd(check_cmd, log_all=True, simple=False)
 
             # verify output of tests
             failed_regex = re.compile(r"^.*!!FAILED\.$", re.M)
-            failed_tests = [exam[0:6] for exam in failed_regex.findall(out)]
-            if set(failed_tests) == set(GAMESS_MPI_TEST_BLACKLIST):
-                blacklisted_msg = "(blacklisted: %s)" % ", ".join(GAMESS_MPI_TEST_BLACKLIST)
-                self.log.info("All target tests ran successfully! %s", blacklisted_msg)
+            failed_tests = set([exam[0:6] for exam in failed_regex.findall(out)])
+            done_tests = set([exam[0] for exam in target_tests])
+            if done_tests - failed_tests == done_tests:
+                info_msg = "All target tests ran successfully!"
+                if self.cfg['ddi_comm'] == 'mpi':
+                    info_msg += " (serial tests ignored: %s)" % ", ".join(GAMESS_SERIAL_TESTS)
+                self.log.info(info_msg)
             else:
                 raise EasyBuildError("ERROR: Not all target tests ran successfully")
 

From 253ef5b522dd3b266278ef25c3220174adf06cdd Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Sat, 3 Feb 2024 11:02:26 +0100
Subject: [PATCH 39/41] fix code formatting in GAMESS-US easyblock

---
 easybuild/easyblocks/g/gamess_us.py | 8 +++++---
 1 file changed, 5 insertions(+), 3 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index d68e96c2db..60b2b32397 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -421,7 +421,7 @@ def test_step(self):
             if self.cfg['ddi_comm'] == 'mpi':
                 if not build_option('mpi_tests'):
                     self.log.info("Skipping tests of MPI build of GAMESS-US by user request ('mpi_tests' is disabled)")
-                    retur
+                    return
 
                 # MPI builds can only run tests that support parallel execution
                 if int(self.cfg['parallel']) < 2:
@@ -433,8 +433,10 @@ def test_step(self):
 
                 if self.toolchain.mpi_family() == toolchain.INTELMPI:
                     test_env_vars.extend([
-                        'export I_MPI_FALLBACK=enable',  # enable fallback in case first fabric fails (see $I_MPI_FABRICS_LIST)
-                        'export I_MPI_HYDRA_BOOTSTRAP=fork',  # tests are only run locally (2 processes), so no SSH required
+                        # enable fallback in case first fabric fails (see $I_MPI_FABRICS_LIST)
+                        'export I_MPI_FALLBACK=enable',
+                        # tests are only run locally (single node), so no SSH required
+                        'export I_MPI_HYDRA_BOOTSTRAP=fork',
                     ])
 
             # Prepare test directory to run tests

From 1bfd25373dca72660f725b65e87833420d8dd936 Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Tue, 7 May 2024 15:34:47 +0200
Subject: [PATCH 40/41] swicth OpenMP in GAMESS-US through GMS_OPENMP and
 disable toolchain option

---
 easybuild/easyblocks/g/gamess_us.py | 16 +++++++++-------
 1 file changed, 9 insertions(+), 7 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index 60b2b32397..a3d0625cae 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -104,6 +104,13 @@ def __init__(self, *args, **kwargs):
                 error_msg = "Temporary dir for tests '%s' will cause problems with rungms csh script"
                 raise EasyBuildError(error_msg, self.testdir)
 
+        # OpenMP cannot be enabled across the board, activate it only through
+        # GMS_OPENMP so that it gets enabled by the build where needed
+        self.omp_enabled = False
+        if self.toolchain.options.get('openmp', None):
+            self.omp_enabled = True
+            self.toolchain.options['openmp'] = False
+
     def extract_step(self):
         """Extract sources."""
         # strip off 'gamess' part to avoid having everything in a 'gamess' subdirectory
@@ -153,12 +160,7 @@ def configure_step(self):
         installinfo_opts.update(fortran_version)
 
         # OpenMP config
-        if self.toolchain.options.get('openmp', None):
-            omp_enabled = "true"
-        else:
-            omp_enabled = "false"
-
-        installinfo_opts["GMS_OPENMP"] = omp_enabled
+        installinfo_opts["GMS_OPENMP"] = self.omp_enabled
 
         # Math library config
         known_mathlibs = ['imkl', 'OpenBLAS', 'ATLAS', 'ACML']
@@ -186,7 +188,7 @@ def configure_step(self):
             installinfo_opts["GMS_MKL_VERNO"] = mkl_version
 
             if LooseVersion(self.version) >= LooseVersion('20230601'):
-                installinfo_opts["GMS_THREADED_BLAS"] = omp_enabled
+                installinfo_opts["GMS_THREADED_BLAS"] = self.omp_enabled
 
         elif mathlib == 'openblas':
             mathlib_flags = "-lopenblas -lgfortran"

From 49e0c87a146f9b9acc02244c9a3b35e7ce196cea Mon Sep 17 00:00:00 2001
From: Alex Domingo <alex.domingo.toro@vub.be>
Date: Tue, 7 May 2024 15:36:06 +0200
Subject: [PATCH 41/41] use real booleans for true/false install.info options
 in GAMESS-US easyblock

---
 easybuild/easyblocks/g/gamess_us.py | 45 +++++++++++++++--------------
 1 file changed, 24 insertions(+), 21 deletions(-)

diff --git a/easybuild/easyblocks/g/gamess_us.py b/easybuild/easyblocks/g/gamess_us.py
index a3d0625cae..ca03c51714 100644
--- a/easybuild/easyblocks/g/gamess_us.py
+++ b/easybuild/easyblocks/g/gamess_us.py
@@ -260,26 +260,26 @@ def configure_step(self):
         # TODO: add support for GPUs
         if LooseVersion(self.version) >= LooseVersion('20230601'):
             # offloading onto Intel GPUs
-            installinfo_opts["GMS_OPENMP_OFFLOAD"] = "false"
+            installinfo_opts["GMS_OPENMP_OFFLOAD"] = False
 
         # These are extra programs which for now we simply set all to FALSE
-        installinfo_opts["GMS_MSUCC"] = "false"
+        installinfo_opts["GMS_MSUCC"] = False
         installinfo_opts["GMS_PHI"] = "none"
         installinfo_opts["GMS_SHMTYPE"] = "sysv"
-        installinfo_opts["GMS_LIBCCHEM"] = "false"  # libcchem
+        installinfo_opts["GMS_LIBCCHEM"] = False  # libcchem
         if LooseVersion(self.version) >= LooseVersion('20230601'):
             # install options for libcchem2
-            installinfo_opts["GMS_HPCCHEM"] = "false"
-            installinfo_opts["GMS_HPCCHEM_USE_DATA_SERVERS"] = "false"
+            installinfo_opts["GMS_HPCCHEM"] = False
+            installinfo_opts["GMS_HPCCHEM_USE_DATA_SERVERS"] = False
             # build Michigan State University code
-            installinfo_opts["GMS_MSUAUTO"] = "false"
+            installinfo_opts["GMS_MSUAUTO"] = False
 
         # Optional plug-ins and interfaces
         # libXC
         if LooseVersion(self.version) >= LooseVersion('20200101'):
-            installinfo_opts['GMS_LIBXC'] = "false"
+            installinfo_opts['GMS_LIBXC'] = False
             if get_software_root('libxc'):
-                installinfo_opts['GMS_LIBXC'] = "true"
+                installinfo_opts['GMS_LIBXC'] = True
                 # the linker needs to be patched to use external libXC
                 lixc_libs = [os.path.join(os.environ['EBROOTLIBXC'], 'lib', lib) for lib in ['libxcf03.a', 'libxc.a']]
                 libxc_linker_flags = ' '.join(lixc_libs)
@@ -292,26 +292,26 @@ def configure_step(self):
                     raise EasyBuildError("Failed to patch %s: %s", lked, err)
         # MDI
         # needs https://github.com/MolSSI-MDI/MDI_Library
-        installinfo_opts['GMS_MDI'] = "false"
+        installinfo_opts['GMS_MDI'] = False
         # NBO
-        installinfo_opts['NBO'] = "false"
+        installinfo_opts['NBO'] = False
         if get_software_root('NBO'):
-            installinfo_opts['NBO'] = "true"
+            installinfo_opts['NBO'] = True
         # NEO
-        installinfo_opts['NEO'] = "false"
+        installinfo_opts['NEO'] = False
         # RISM
         if LooseVersion(self.version) >= LooseVersion('20230601'):
-            installinfo_opts['RISM'] = "false"
+            installinfo_opts['RISM'] = False
         # TINKER
-        installinfo_opts['TINKER'] = "false"
+        installinfo_opts['TINKER'] = False
         if get_software_root('TINKER'):
-            installinfo_opts['TINKER'] = "true"
+            installinfo_opts['TINKER'] = True
         # VB2000
-        installinfo_opts['VB2000'] = "false"
+        installinfo_opts['VB2000'] = False
         # VM2
-        installinfo_opts['GMS_VM2'] = "false"
+        installinfo_opts['GMS_VM2'] = False
         # XMVB
-        installinfo_opts['XMVB'] = "false"
+        installinfo_opts['XMVB'] = False
 
         # add include paths from dependencies
         installinfo_opts["GMS_FPE_FLAGS"] = '"%s"' % os.environ['CPPFLAGS']
@@ -319,10 +319,13 @@ def configure_step(self):
         # installinfo_opts["GMS_FPE_FLAGS"] = '"%s"' % os.environ['CPPFLAGS'] + "-ffpe-trap=invalid,zero,overflow"
 
         # write install.info file with configuration settings
-        # format: setenv KEY VALUE
         installinfo_file = os.path.join(self.builddir, GAMESS_INSTALL_INFO)
-        txt = '\n'.join(["setenv %s %s" % (k, installinfo_opts[k]) for k in installinfo_opts])
-        write_file(installinfo_file, txt)
+        # replace boolean options with their string representation
+        boolean_opts = {opt: str(val).lower() for opt, val in installinfo_opts.items() if val in [True, False]}
+        installinfo_opts.update(boolean_opts)
+        # format: setenv KEY VALUE
+        installinfo_txt = '\n'.join(["setenv %s %s" % (k, installinfo_opts[k]) for k in installinfo_opts])
+        write_file(installinfo_file, installinfo_txt)
         self.log.debug("Contents of %s:\n%s" % (installinfo_file, read_file(installinfo_file)))
 
         # patch hardcoded settings in rungms to use values specified in easyconfig file