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refactor GAMESS-US easyblock to directly write install.info #3047

Merged
merged 42 commits into from
May 10, 2024
Merged

refactor GAMESS-US easyblock to directly write install.info #3047

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b520b2e
Working EasyBlock for newer versions of GAMESS-US, based on PR #1925
Sep 22, 2022
e1691ad
Whitespace deleted
Sep 22, 2022
1b03f22
revert error message format change in gamess-us easyblock
lexming Mar 7, 2023
1fe8e0a
remove duplicate build step in gamess-us easyblock
lexming Mar 7, 2023
bcb9f0f
add user_scratch_dir extra option to gamess-us easyblock
lexming Mar 7, 2023
bf674ad
streamline IMKL and fix support for OpenBLAS in gamess-us easyblock
lexming Mar 8, 2023
04ef3a9
replace extra omp option with toolchain.options.openmp
lexming Mar 8, 2023
18db2c5
check dependency on libxc to enable GMS_LIBXC
lexming Mar 8, 2023
3b91897
set interfaces and plugins through plugs_opts in gamess-us easyblock
lexming Mar 9, 2023
b85076a
fix linking to libxc in gamess-us easyblock
lexming Mar 9, 2023
133861c
move openmp settings to original position in gamess-us easyblock
lexming Mar 10, 2023
b783473
skip tests in gamess-us with less than 2 cores
lexming Mar 11, 2023
d4a6a38
remove unused modules from gamess-us easyblock
lexming Mar 11, 2023
29e42e3
cleanup scratch generated by tests of gamess-us
lexming Mar 11, 2023
e5bc041
use write_file from easybuild to create install.info file in gamess-us
lexming Mar 11, 2023
6dc3248
use specific version setting for each fortran compiler in gamess-us
lexming Mar 12, 2023
fa047dc
add support for impi v2021+ to gamess-us easyblock
lexming Mar 12, 2023
c04d19d
add extra option to gamess-us easyblock to disable hyperthreading
lexming Mar 12, 2023
440f960
set version of MKL in gamess-us easyblock
lexming Mar 12, 2023
45e9a3e
set parallelization of tests in gamess-us to 2 processes
lexming Mar 13, 2023
a9de2fd
fix gamess-us configuration for Intel MPI v2019+
lexming Mar 13, 2023
b009762
reduce minimum version for libxc support in gamess-us to 20200101
lexming Mar 20, 2023
c4f0bae
add Alex Domingo as author of gamess-us easyblock
lexming Mar 20, 2023
971b0d2
Merge branch 'develop' into gamess-2023
lexming Dec 6, 2023
1505dc5
fix code formatting in gamess_us easyblock
lexming Dec 6, 2023
9fd5be5
fix variable names in gamess_us easyblock
lexming Dec 6, 2023
2bd1871
disable libcchem2 support in GAMESS-US v20230601+
lexming Dec 11, 2023
d46d5a1
disable OpenMP offloading on Intel GPUs in GAMESS-US
lexming Dec 12, 2023
c0c0e5e
disable Michigan State University code in GAMESS-US
lexming Dec 12, 2023
df5cfd1
disable RISM plugin in GAMESS-US v20230601+
lexming Dec 12, 2023
b4b7479
run GAMESS-US tests following the parallelism set in parallel setting
lexming Dec 15, 2023
a017f26
blacklist GAMESS-US tests not compatible with parallel execution
lexming Dec 15, 2023
a9d1ef0
run GAMESS-US tests in the scratch directory
lexming Dec 18, 2023
da4b777
fix code formatting in GAMESS-US easyblock
lexming Dec 18, 2023
b839b5d
move cleanup of test dir back to test step of GAMESS-US
lexming Dec 18, 2023
cf206fb
replace shutil.copy2 with filetools.copy_files method in GAMESS-US
lexming Dec 18, 2023
2d513f2
replace distutils.LooseVersion with easybuild.tools.LooseVersion in G…
lexming Dec 18, 2023
9af8f84
add support for GMS_THREADED_BLAS in 2023+ versions of GAMESS-US
lexming Dec 21, 2023
c79e6e2
execute all tests in serial for non-mpi builds of GAMESS-US
lexming Feb 3, 2024
253ef5b
fix code formatting in GAMESS-US easyblock
lexming Feb 3, 2024
1bfd253
swicth OpenMP in GAMESS-US through GMS_OPENMP and disable toolchain o…
lexming May 7, 2024
49e0c87
use real booleans for true/false install.info options in GAMESS-US ea…
lexming May 7, 2024
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