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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

merged 42 commits into from
May 10, 2024

Commits on Sep 22, 2022

  1. Working EasyBlock for newer versions of GAMESS-US, based on PR easybu… 

    …ilders#1925
    sassy committed Sep 22, 2022
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  2. Whitespace deleted

    sassy committed Sep 22, 2022
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Commits on Mar 7, 2023

  1. revert error message format change in gamess-us easyblock

    @lexming
    lexming committed Mar 7, 2023
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  2. remove duplicate build step in gamess-us easyblock

    @lexming
    lexming committed Mar 7, 2023
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  3. add user_scratch_dir extra option to gamess-us easyblock

    @lexming
    lexming committed Mar 7, 2023
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Commits on Mar 12, 2023

  1. streamline IMKL and fix support for OpenBLAS in gamess-us easyblock

    @lexming
    lexming committed Mar 12, 2023
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  2. replace extra omp option with toolchain.options.openmp

    @lexming
    lexming committed Mar 12, 2023
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  3. check dependency on libxc to enable GMS_LIBXC

    @lexming
    lexming committed Mar 12, 2023
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  4. set interfaces and plugins through plugs_opts in gamess-us easyblock

    @lexming
    lexming committed Mar 12, 2023
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  5. fix linking to libxc in gamess-us easyblock

    @lexming
    lexming committed Mar 12, 2023
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  6. move openmp settings to original position in gamess-us easyblock

    @lexming
    lexming committed Mar 12, 2023
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  7. skip tests in gamess-us with less than 2 cores

    @lexming
    lexming committed Mar 12, 2023
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  8. remove unused modules from gamess-us easyblock

    @lexming
    lexming committed Mar 12, 2023
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  9. cleanup scratch generated by tests of gamess-us

    @lexming
    lexming committed Mar 12, 2023
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  10. use write_file from easybuild to create install.info file in gamess-us

    @lexming
    lexming committed Mar 12, 2023
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  11. use specific version setting for each fortran compiler in gamess-us

    @lexming
    lexming committed Mar 12, 2023
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  12. add support for impi v2021+ to gamess-us easyblock

    @lexming
    lexming committed Mar 12, 2023
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  13. add extra option to gamess-us easyblock to disable hyperthreading

    @lexming
    lexming committed Mar 12, 2023
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  14. set version of MKL in gamess-us easyblock

    @lexming
    lexming committed Mar 12, 2023
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Commits on Mar 13, 2023

  1. set parallelization of tests in gamess-us to 2 processes

    @lexming
    lexming committed Mar 13, 2023
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  2. fix gamess-us configuration for Intel MPI v2019+

    @lexming
    lexming committed Mar 13, 2023
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Commits on Mar 20, 2023

  1. reduce minimum version for libxc support in gamess-us to 20200101

    @lexming
    lexming committed Mar 20, 2023
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  2. add Alex Domingo as author of gamess-us easyblock

    @lexming
    lexming committed Mar 20, 2023
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Commits on Dec 6, 2023

  1. Merge branch 'develop' into gamess-2023

    @lexming
    lexming authored Dec 6, 2023
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  2. fix code formatting in gamess_us easyblock

    @lexming
    lexming committed Dec 6, 2023
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  3. fix variable names in gamess_us easyblock

    @lexming
    lexming committed Dec 6, 2023
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Commits on Dec 13, 2023

  1. disable libcchem2 support in GAMESS-US v20230601+

    @lexming
    lexming committed Dec 13, 2023
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  2. disable OpenMP offloading on Intel GPUs in GAMESS-US

    @lexming
    lexming committed Dec 13, 2023
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  3. disable Michigan State University code in GAMESS-US

    @lexming
    lexming committed Dec 13, 2023
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  4. disable RISM plugin in GAMESS-US v20230601+

    @lexming
    lexming committed Dec 13, 2023
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Commits on Dec 15, 2023

  1. run GAMESS-US tests following the parallelism set in parallel setting

    @lexming
    lexming committed Dec 15, 2023
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  2. blacklist GAMESS-US tests not compatible with parallel execution

    @lexming
    lexming committed Dec 15, 2023
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Commits on Dec 18, 2023

  1. run GAMESS-US tests in the scratch directory

    @lexming
    lexming committed Dec 18, 2023
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  2. fix code formatting in GAMESS-US easyblock

    @lexming
    lexming committed Dec 18, 2023
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  3. move cleanup of test dir back to test step of GAMESS-US

    @lexming
    lexming committed Dec 18, 2023
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  4. replace shutil.copy2 with filetools.copy_files method in GAMESS-US

    @lexming
    lexming committed Dec 18, 2023
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  5. replace distutils.LooseVersion with easybuild.tools.LooseVersion in G… 

    …AMESS-US easyblock
    @lexming
    lexming committed Dec 18, 2023
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Commits on Dec 21, 2023

  1. add support for GMS_THREADED_BLAS in 2023+ versions of GAMESS-US

    @lexming
    lexming committed Dec 21, 2023
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Commits on Feb 3, 2024

  1. execute all tests in serial for non-mpi builds of GAMESS-US

    @lexming
    lexming committed Feb 3, 2024
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  2. fix code formatting in GAMESS-US easyblock

    @lexming
    lexming committed Feb 3, 2024
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Commits on May 7, 2024

  1. swicth OpenMP in GAMESS-US through GMS_OPENMP and disable toolchain o… 

    …ption
    @lexming
    lexming committed May 7, 2024
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  2. use real booleans for true/false install.info options in GAMESS-US ea… 

    …syblock
    @lexming
    lexming committed May 7, 2024
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