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36 changes: 36 additions & 0 deletions
36
easybuild/easyconfigs/a/ANTLR/ANTLR-2.7.7-GCCcore-12.3.0-Java-11.eb
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,36 @@ | ||
| easyblock = 'ConfigureMake' | ||
|
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| name = 'ANTLR' | ||
| version = '2.7.7' | ||
| versionsuffix = '-Java-%(javaver)s' | ||
|
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| homepage = 'https://www.antlr2.org/' | ||
| description = """ANTLR, ANother Tool for Language Recognition, (formerly PCCTS) | ||
| is a language tool that provides a framework for constructing recognizers, | ||
| compilers, and translators from grammatical descriptions containing | ||
| Java, C#, C++, or Python actions.""" | ||
|
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| toolchain = {'name': 'GCCcore', 'version': '12.3.0'} | ||
|
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| source_urls = ['https://www.antlr2.org/download/'] | ||
| sources = [SOURCELOWER_TAR_GZ] | ||
| patches = ['%(name)s-%(version)s_includes.patch'] | ||
| checksums = [ | ||
| '853aeb021aef7586bda29e74a6b03006bcb565a755c86b66032d8ec31b67dbb9', # antlr-2.7.7.tar.gz | ||
| 'd167d3248a03301bc93efcb37d5df959aae6794968e42231af0b0dd26d6a2e66', # ANTLR-2.7.7_includes.patch | ||
| ] | ||
|
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| builddependencies = [('binutils', '2.40')] | ||
|
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| dependencies = [('Java', '11', '', SYSTEM)] | ||
|
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| configopts = '--disable-examples --disable-csharp --disable-python' | ||
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| sanity_check_paths = { | ||
| 'files': ['bin/antlr', 'bin/antlr-config'], | ||
| 'dirs': ['include'], | ||
| } | ||
|
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| sanity_check_commands = ["antlr --help"] | ||
|
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| moduleclass = 'tools' |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,48 @@ | ||
| easyblock = 'PythonBundle' | ||
|
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| name = 'ASE' | ||
| version = '3.23.0' | ||
|
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| homepage = 'https://wiki.fysik.dtu.dk/ase' | ||
| description = """ASE is a python package providing an open source Atomic Simulation Environment | ||
| in the Python scripting language. | ||
| From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations | ||
| in C of functions in ASE. ASE uses it automatically when installed.""" | ||
|
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| toolchain = {'name': 'gfbf', 'version': '2023a'} | ||
|
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| dependencies = [ | ||
| ('Python', '3.11.3'), | ||
| ('Python-bundle-PyPI', '2023.06'), | ||
| ('SciPy-bundle', '2023.07'), | ||
| ('Flask', '2.3.3'), | ||
| ('matplotlib', '3.7.2'), | ||
| ('Tkinter', '%(pyver)s'), # Needed by GUI of ASE | ||
| ('spglib-python', '2.1.0'), # optional | ||
| ] | ||
|
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| use_pip = True | ||
| sanity_pip_check = True | ||
|
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| exts_list = [ | ||
| ('pytest-mock', '3.11.1', { | ||
| 'checksums': ['7f6b125602ac6d743e523ae0bfa71e1a697a2f5534064528c6ff84c2f7c2fc7f'], | ||
| }), | ||
| ('ase', version, { | ||
| 'checksums': ['91a2aa31d89bd90b0efdfe4a7e84264f32828b2abfc9f38e65e041ad76fec8ae'], | ||
| }), | ||
| ('ase-ext', '20.9.0', { | ||
| 'checksums': ['a348b0e42cf9fdd11f04b3df002b0bf150002c8df2698ff08d3c8fc7a1223aed'], | ||
| }), | ||
| ] | ||
|
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| sanity_check_paths = { | ||
| 'files': ['bin/ase'], | ||
| 'dirs': ['lib/python%(pyshortver)s/site-packages'], | ||
| } | ||
|
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| # make sure Tkinter is available, otherwise 'ase gui' will not work | ||
| sanity_check_commands = ["python -c 'import tkinter' "] | ||
|
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| moduleclass = 'chem' |
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,48 @@ | ||
| easyblock = 'PythonBundle' | ||
|
|
||
| name = 'ASE' | ||
| version = '3.23.0' | ||
|
|
||
| homepage = 'https://wiki.fysik.dtu.dk/ase' | ||
| description = """ASE is a python package providing an open source Atomic Simulation Environment | ||
| in the Python scripting language. | ||
| From version 3.20.1 we also include the ase-ext package, it contains optional reimplementations | ||
| in C of functions in ASE. ASE uses it automatically when installed.""" | ||
|
|
||
| toolchain = {'name': 'iimkl', 'version': '2023a'} | ||
|
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| dependencies = [ | ||
| ('Python', '3.11.3'), | ||
| ('Python-bundle-PyPI', '2023.06'), | ||
| ('SciPy-bundle', '2023.07'), | ||
| ('Flask', '2.3.3'), | ||
| ('matplotlib', '3.7.2'), | ||
| ('Tkinter', '%(pyver)s'), # Needed by GUI of ASE | ||
| ('spglib-python', '2.1.0'), # optional | ||
| ] | ||
|
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| use_pip = True | ||
| sanity_pip_check = True | ||
|
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| exts_list = [ | ||
| ('pytest-mock', '3.11.1', { | ||
| 'checksums': ['7f6b125602ac6d743e523ae0bfa71e1a697a2f5534064528c6ff84c2f7c2fc7f'], | ||
| }), | ||
| ('ase', version, { | ||
| 'checksums': ['91a2aa31d89bd90b0efdfe4a7e84264f32828b2abfc9f38e65e041ad76fec8ae'], | ||
| }), | ||
| ('ase-ext', '20.9.0', { | ||
| 'checksums': ['a348b0e42cf9fdd11f04b3df002b0bf150002c8df2698ff08d3c8fc7a1223aed'], | ||
| }), | ||
| ] | ||
|
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| sanity_check_paths = { | ||
| 'files': ['bin/ase'], | ||
| 'dirs': ['lib/python%(pyshortver)s/site-packages'], | ||
| } | ||
|
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| # make sure Tkinter is available, otherwise 'ase gui' will not work | ||
| sanity_check_commands = ["python -c 'import tkinter' "] | ||
|
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| moduleclass = 'chem' |
36 changes: 36 additions & 0 deletions
36
easybuild/easyconfigs/a/Albumentations/Albumentations-1.4.0-foss-2023a.eb
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,36 @@ | ||
| easyblock = 'PythonBundle' | ||
|
|
||
| name = 'Albumentations' | ||
| version = '1.4.0' | ||
|
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| homepage = 'https://albumentations.ai' | ||
| description = "Albumentations is a Python library for fast and flexible image augmentations" | ||
|
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| toolchain = {'name': 'foss', 'version': '2023a'} | ||
|
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| dependencies = [ | ||
| ('Python', '3.11.3'), | ||
| ('Python-bundle-PyPI', '2023.06'), | ||
| ('SciPy-bundle', '2023.07'), | ||
| ('PyYAML', '6.0'), | ||
| ('scikit-image', '0.22.0'), | ||
| ('scikit-learn', '1.3.1'), | ||
| ('OpenCV', '4.8.1', '-contrib'), | ||
| ] | ||
|
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| preinstallopts = "sed -i 's|CHOOSE_INSTALL_REQUIRES),|[]),|g' setup.py && " | ||
|
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| use_pip = True | ||
|
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| exts_list = [ | ||
| ('qudida', '0.0.4', { | ||
| 'checksums': ['db198e2887ab0c9aa0023e565afbff41dfb76b361f85fd5e13f780d75ba18cc8'], | ||
| }), | ||
| ('albumentations', version, { | ||
| 'checksums': ['649f8a14896f788b356ecc70083c4fb91bedab4ff4e2b39ad217a824e189ded0'], | ||
| }), | ||
| ] | ||
|
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| sanity_pip_check = True | ||
|
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| moduleclass = 'vis' |
86 changes: 86 additions & 0 deletions
86
easybuild/easyconfigs/a/AmberTools/AmberTools-23.6-foss-2023a.eb
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,86 @@ | ||
| easyblock = 'EB_Amber' | ||
|
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| name = 'AmberTools' | ||
| local_ambertools_ver = 23 | ||
| # Patch levels from http://ambermd.org/AmberPatches.php and http://ambermd.org/ATPatches.php | ||
| patchlevels = (6, 0) # (AmberTools, Amber) | ||
| version = '%s.%s' % (local_ambertools_ver, patchlevels[0]) | ||
|
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| homepage = 'https://ambermd.org/' | ||
| description = """AmberTools consists of several independently developed packages that work well by themselves, | ||
| and with Amber itself. The suite can also be used to carry out complete molecular dynamics simulations, | ||
| with either explicit water or generalized Born solvent models.""" | ||
|
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| toolchain = {'name': 'foss', 'version': '2023a'} | ||
| toolchainopts = {'usempi': True} | ||
|
|
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| # download requires registration | ||
| local_download_credentials = '?Name=Easybuild&Institution=Easybuild&City=Internet&State=Other&Country=Belgium' | ||
| source_urls = ['https://ambermd.org/cgi-bin/AmberTools%s-get.pl' % local_ambertools_ver] | ||
| sources = [{ | ||
| 'download_filename': local_download_credentials, | ||
| 'filename': 'AmberTools%s.tar.bz2' % local_ambertools_ver, | ||
| }] | ||
| patches = [ | ||
| '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_incorrect_dvout_call.patch', | ||
| 'AmberTools-21_fix_more_blas_argument_problems.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', | ||
| ] | ||
| checksums = [ | ||
| {'AmberTools23.tar.bz2': 'debb52e6ef2e1b4eaa917a8b4d4934bd2388659c660501a81ea044903bf9ee9d'}, | ||
| {'AmberTools-20_cmake-locate-netcdf.patch': '473e07c53b6f641d96d333974a6af2e03413fecef79f879d3fdecf7fecaab4d0'}, | ||
| {'AmberTools-20_fix_missing_MPI_LIBRARY_error.patch': | ||
| '0b89a0624167bc23876bcdefcb1055f591e38e3bd559a71d5749e342bd311acc'}, | ||
| {'AmberTools-20_fix_xblas_missing_make_dependency.patch': | ||
| 'ff25e91fdc72347a778c3837b581e174d6a8c71efa5b46e11391b18bca84fd65'}, | ||
| {'AmberTools-21_CMake-FlexiBLAS.patch': '9543812c24c4b7842f64f1f8abaf2c92b5c4c0fadcdbd9811e76b81a778f0d36'}, | ||
| {'AmberTools-21_fix_incorrect_dvout_call.patch': | ||
| '1054d4007f5c79126a41582e1e80514267cf406416ed6c471574cd708b16319b'}, | ||
| {'AmberTools-21_fix_more_blas_argument_problems.patch': | ||
| 'c6279b57752239184b942d37f760749494ae0eff95236f3368c76ac0d2726a7c'}, | ||
| {'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'}, | ||
| {'AmberTools-22_fix_test_missing_cuda_dir.patch': | ||
| 'fb1ab74314d7816169bb9f3f527b78085654aae2825c52cebf50a5760401b737'}, | ||
| ] | ||
|
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||
| builddependencies = [ | ||
| ('CMake', '3.26.3'), | ||
| ('pkgconf', '1.9.5'), | ||
| ('Bison', '3.8.2'), | ||
| ('flex', '2.6.4'), | ||
| ('make', '4.4.1'), | ||
| ] | ||
|
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| dependencies = [ | ||
| ('zlib', '1.2.13'), | ||
| ('bzip2', '1.0.8'), | ||
| ('Python', '3.11.3'), | ||
| ('SciPy-bundle', '2023.07'), | ||
| ('Perl', '5.36.1'), | ||
| ('Perl-bundle-CPAN', '5.36.1'), | ||
| ('Boost', '1.82.0'), | ||
| ('libreadline', '8.2'), | ||
| ('matplotlib', '3.7.2'), | ||
| ('netCDF', '4.9.2'), | ||
| ('netCDF-Fortran', '4.6.1'), | ||
| ('PnetCDF', '1.12.3'), | ||
| ('Tkinter', '%(pyver)s'), | ||
| ('X11', '20230603'), | ||
| ('mpi4py', '3.1.4'), | ||
| ] | ||
|
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| runtest = True | ||
|
|
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| moduleclass = 'chem' |
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