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add missing patches for AmberTools 21 with intel/2021b toolchain + enable running tests #16152

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merged 3 commits into from
Sep 2, 2022
Merged

add missing patches for AmberTools 21 with intel/2021b toolchain + enable running tests #16152

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7143160
fix top level Makefile for AmberTools 21
akesandgren Aug 29, 2022
45ab490
Merge branch 'develop' of https://github.com/easybuilders/easybuild-e…
akesandgren Aug 30, 2022
223a52a
Add patches from AT21.12
akesandgren Sep 1, 2022
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39 changes: 33 additions & 6 deletions easybuild/easyconfigs/a/AmberTools/AmberTools-21-intel-2021b.eb
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Original file line number Diff line number Diff line change
Expand Up @@ -13,23 +13,51 @@ toolchainopts = {'usempi': True}

# download requires registration, see http://ambermd.org/AmberTools17-get.html
local_download_credentials = '?Name=Easybuild&Institution=Easybuild&City=Internet&State=Other&Country=Belgium'
source_urls = ['https://ambermd.org/cgi-bin/AmberTools21-get.pl']
source_urls = ['https://ambermd.org/cgi-bin/AmberTools%s-get.pl' % version]
sources = [{
'download_filename': local_download_credentials,
'filename': SOURCE_TAR_BZ2,
}]
patches = [
'AmberTools-20_fix_missing_MPI_LIBRARY_error.patch',
'AmberTools-20_cmake-locate-netcdf.patch',
'AmberTools-20_fix_missing_MPI_LIBRARY_error.patch',
'AmberTools-20_fix_xblas_missing_make_dependency.patch',
'AmberTools-21_CMake-FlexiBLAS.patch',
'AmberTools-21_fix_DGESVD_workspace_query.patch',
'AmberTools-21_fix_incorrect_dvout_call.patch',
'AmberTools-21_fix_incorrect_mexit_calls.patch',
'AmberTools-21_fix_more_blas_argument_problems.patch',
'AmberTools-21_fix_multiple_definition.patch',
'AmberTools-21_fix_potential_use_before_init.patch',
'AmberTools-21_fix_rism_argument_mismatch.patch',
'AmberTools-21_fix_xray_fftpack_arg_mismatch.patch',
'AmberTools-22_fix_test_missing_cuda_dir.patch',
'AmberTools-21_dont_include_config.h_in_top_Makefile.patch',
]
checksums = [
'f55fa930598d5a8e9749e8a22d1f25cab7fcf911d98570e35365dd7f262aaafd', # AmberTools-21.tar.bz2
'f55fa930598d5a8e9749e8a22d1f25cab7fcf911d98570e35365dd7f262aaafd', # AmberTools21.tar.bz2
'473e07c53b6f641d96d333974a6af2e03413fecef79f879d3fdecf7fecaab4d0', # AmberTools-20_cmake-locate-netcdf.patch
# AmberTools-20_fix_missing_MPI_LIBRARY_error.patch
'0b89a0624167bc23876bcdefcb1055f591e38e3bd559a71d5749e342bd311acc',
'473e07c53b6f641d96d333974a6af2e03413fecef79f879d3fdecf7fecaab4d0', # AmberTools-20_cmake-locate-netcdf.patch
# AmberTools-20_fix_xblas_missing_make_dependency.patch
'ff25e91fdc72347a778c3837b581e174d6a8c71efa5b46e11391b18bca84fd65',
'9543812c24c4b7842f64f1f8abaf2c92b5c4c0fadcdbd9811e76b81a778f0d36', # AmberTools-21_CMake-FlexiBLAS.patch
# AmberTools-21_fix_DGESVD_workspace_query.patch
'560c73e9d8bd159c609098c63a0256cdee78f49e524d06ea94d16d3146f69bcd',
'1054d4007f5c79126a41582e1e80514267cf406416ed6c471574cd708b16319b', # AmberTools-21_fix_incorrect_dvout_call.patch
'd1de8c596119dcedbb809515816f0c98762306c469e9caf2c0b878d9b0a1095f', # AmberTools-21_fix_incorrect_mexit_calls.patch
# AmberTools-21_fix_more_blas_argument_problems.patch
'c6279b57752239184b942d37f760749494ae0eff95236f3368c76ac0d2726a7c',
'ce30eeaba9feea53aa115e4b0dcc5be943b8a55abe322480c807ca7ea963d83b', # AmberTools-21_fix_multiple_definition.patch
# AmberTools-21_fix_potential_use_before_init.patch
'377e645b5bd2c91ebb4d0b6fbca0407a94289e5ddc5b1e7ed0cb0b0724ad2139',
# AmberTools-21_fix_rism_argument_mismatch.patch
'14255e5739cec39303df570f06820c7532f7395e1b73b1e4104377984e2c9fc1',
# AmberTools-21_fix_xray_fftpack_arg_mismatch.patch
'99c954e693659efc2a1d121f91510f56408006f0751d91595f45a34b03364e2f',
'fb1ab74314d7816169bb9f3f527b78085654aae2825c52cebf50a5760401b737', # AmberTools-22_fix_test_missing_cuda_dir.patch
# AmberTools-21_dont_include_config.h_in_top_Makefile.patch
'b5a20a63904344fc3d1469841f0ea7d5ddaaa01462742bab958c3bba4a9b7ad9',
]

builddependencies = [
Expand All @@ -52,7 +80,6 @@ dependencies = [
prebuildopts = """sed -i 's/import sys/import sys; os.environ["LDSHARED"] = "icc -shared "/g' """
prebuildopts += "%(builddir)s/AmberTools/src/pysander/setup.py && "

# Tests use pmemd which is not part of AmberTools
runtest = False
runtest = True

moduleclass = 'chem'