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fix AmberTools v20 easyconfig using intel/2020a toolchain #14028

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merged 7 commits into from
Oct 21, 2021
Merged

fix AmberTools v20 easyconfig using intel/2020a toolchain #14028

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339f035
fix AmberTools v20 easyconfig (WIP)
boegel Sep 17, 2021
77b79e8
add patch files for AmberTools 20
boegel Sep 21, 2021
33f18b4
Fix AmberTools build with intel compiler
branfosj Oct 14, 2021
76e4db6
fix typo in prebuildopts in AmberTools 20 easyconfig
boegel Oct 14, 2021
a009b8b
Merge pull request #83 from branfosj/at_icc
boegel Oct 14, 2021
cbc69bf
add xblas patch and flex & make deps
branfosj Oct 16, 2021
d0842d5
Merge pull request #84 from branfosj/at_review
boegel Oct 16, 2021
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15 changes: 13 additions & 2 deletions easybuild/easyconfigs/a/AmberTools/AmberTools-20-intel-2020a-Python-3.8.2.eb
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Original file line number Diff line number Diff line change
Expand Up @@ -19,26 +19,37 @@ sources = [{
'download_filename': local_download_credentials,
'filename': SOURCE_TAR_BZ2,
}]
patches = ['Amber-20_fix-hardcoding.patch']
patches = [
'Amber-20_fix-hardcoding.patch',
'AmberTools-20_fix_missing_MPI_LIBRARY_error.patch',
'AmberTools-20_cmake-locate-netcdf.patch',
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]
checksums = [
'b1e1f8f277c54e88abc9f590e788bbb2f7a49bcff5e8d8a6eacfaf332a4890f9', # AmberTools-20.tar.bz2
'a71f1bd70bac8d5e25386d6db90e95874ad300b956ed5b5afbc8848b7c1e00dc', # Amber-20_fix-hardcoding.patch
# AmberTools-20_fix_missing_MPI_LIBRARY_error.patch'
'0b89a0624167bc23876bcdefcb1055f591e38e3bd559a71d5749e342bd311acc',
'473e07c53b6f641d96d333974a6af2e03413fecef79f879d3fdecf7fecaab4d0', # AmberTools-20_cmake-locate-netcdf.patch
]

builddependencies = [
('Bison', '3.5.3'),
('pkg-config', '0.29.2'),
('CMake', '3.16.4'),
]
dependencies = [
('Python', '3.8.2'),
('SciPy-bundle', '2020.03', versionsuffix),
('matplotlib', '3.2.1', versionsuffix),
('netCDF', '4.7.4'),
('netCDF-Fortran', '4.5.2'),
('FFTW', '3.3.8'),
]

# fix linking to netCDF library: also requires linking to HDF5 & cURL libs, which in turns require others,
# all of which are indirect dependencies via netCDF
local_netcdf_libs = "-lnetcdf -lhdf5 -lsz -ldl -liomp5 -lcurl -lssl -lcrypto -lz -lm -lpthread"
preconfigopts = "sed -i'' 's/-lnetcdf/%s/g' AmberTools/src/cpptraj/configure && " % local_netcdf_libs
preconfigopts = "sed -i'' 's/-lnetcdf/%s/g' %%(builddir)s/AmberTools/src/cpptraj/configure && " % local_netcdf_libs
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configopts = "-nosanderapi"
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moduleclass = 'chem'