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95ef534416
new file: n/networkx/networkx-3.1-foss-2022b.eb modified: o/OpenMPI/OpenMPI-4.1.4-GCC-12.2.0.eb new file: p/PSI4/PSI4-1.7-foss-2021b.eb new file: p/PSI4/PSI4-1.8.1-foss-2022b.eb new file: p/PSI4/PSI4-1.8.1_fix_cmake_release.patch new file: p/PSI4/PSI4-1.8.1_fix_snsmp2_version.patch new file: p/pytest/pytest-7.2.2-GCCcore-12.2.0.eb new file: s/SciPy-bundle/SciPy-bundle-2023.02-foss-2022b.eb
93 lines
3.1 KiB
Plaintext
93 lines
3.1 KiB
Plaintext
# IT4Innovations
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# LK 2023
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easyblock = 'EB_PSI'
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name = 'PSI4'
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version = '1.8.1'
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homepage = 'https://www.psicode.org/'
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description = """PSI4 is an open-source suite of ab initio quantum chemistry programs designed for
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efficient, high-accuracy simulations of a variety of molecular properties. We can routinely perform
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computations with more than 2500 basis functions running serially or in parallel.
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"""
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toolchain = {'name': 'foss', 'version': '2022b'}
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toolchainopts = {'usempi': True}
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source_urls = ['https://github.com/psi4/psi4/archive']
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sources = ['v%(version)s.tar.gz']
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patches = [
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'PSI4-%(version)s_fix_cmake_release.patch',
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'PSI4-%(version)s_fix_snsmp2_version.patch',
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]
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checksums = [
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'f1431a68fd67ae8c31fdb3a8c135061d148246b9687c80decdc1b7ad917fe80b', # v1.8.1.tar.gz
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'4b9e7a4335cceae568f44bb3207b4c516ffa15afdee5d04fd855326c4a930710', # PSI4-1.8.1_fix_cmake_release.patch
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'3000a33e65352ea42b83f52cba10dd96b872ce5b429272a787d5cbfd4c1a5186', # PSI4-1.8.1_fix_snsmp2_version.patch
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]
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dependencies = [
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('Python', '3.10.8'),
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('libxc', '6.1.0'),
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('CheMPS2', '1.8.12'),
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('networkx', '3.1'),
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('psutil', '5.9.5'),
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('pytest', '7.2.2'),
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('Boost', '1.81.0'),
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]
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builddependencies = [
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('CMake', '3.24.3'),
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('Eigen', '3.4.0'),
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]
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configopts = '-DENABLE_MPI=ON -DENABLE_PLUGINS=ON -DENABLE_XHOST=OFF '
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# Install python module to the standard location instead of lib
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configopts += '-DPYMOD_INSTALL_LIBDIR=/python%(pyshortver)s/site-packages '
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# Add bundled (downloaded) packages
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# -DENABLE_simint=ON does not work with intel/2018, so have to make with GCCcore
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configopts += '-DENABLE_dkh=ON -DENABLE_gdma=ON -DENABLE_resp=ON -DENABLE_snsmp2=ON '
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# allow PSI4 to download and build a forked version of PCMSolver otherwise tests fail
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configopts += '-DENABLE_PCMSolver=ON '
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# runtest uses ctest, and some of the tests have to be manually compared
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# to the reference output (those tests are marked failed)
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# After installing PSI4, you can test the package using psi4 --test command. (This uses pytest framework)
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# runtest = '-L smoke'
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runtest = False
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exts_defaultclass = 'PythonPackage'
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exts_filter = ("python -c 'import %(ext_name)s'", '')
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exts_default_options = {
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'source_urls': [PYPI_SOURCE],
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'download_dep_fail': True,
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'use_pip': True,
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}
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exts_list = [
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('typing_extensions', '4.5.0', {
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'checksums': ['5cb5f4a79139d699607b3ef622a1dedafa84e115ab0024e0d9c044a9479ca7cb'],
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}),
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('pydantic', '1.10.5', {
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'checksums': ['9e337ac83686645a46db0e825acceea8e02fca4062483f40e9ae178e8bd1103a'],
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}),
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('Pint', '0.20.1', {
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'checksums': ['387cf04078dc7dfe4a708033baad54ab61d82ab06c4ee3d4922b1e45d5626067'],
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}),
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('msgpack-python', '0.5.6', {
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'modulename': 'msgpack',
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'checksums': ['378cc8a6d3545b532dfd149da715abae4fda2a3adb6d74e525d0d5e51f46909b'],
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}),
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('py-cpuinfo', '9.0.0', {
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'modulename': 'cpuinfo',
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'checksums': ['3cdbbf3fac90dc6f118bfd64384f309edeadd902d7c8fb17f02ffa1fc3f49690'],
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})
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]
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modextrapaths = {'PYTHONPATH': 'lib/python%(pyshortver)s/site-packages'}
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sanity_check_commands = ["python -c 'import psi4'"]
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moduleclass = 'chem'
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