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new file: p/pymatgen/pymatgen-2022.0.12-foss-2020b.eb new file: q/QMCPACK/QMCPACK-3.11.0-intel-2020a-Python-3.8.2.eb
68 lines
2.0 KiB
Plaintext
68 lines
2.0 KiB
Plaintext
# taken from develop and updated from 2022.0.4 to 2022.0.12
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# JK
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easyblock = 'PythonBundle'
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name = 'pymatgen'
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version = '2022.0.12'
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homepage = 'https://pypi.python.org/pypi/pymatgen'
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description = """Python Materials Genomics is a robust materials analysis code that defines core object
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representations for structures and molecules with support for many electronic structure codes."""
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toolchain = {'name': 'foss', 'version': '2020b'}
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builddependencies = [
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# required for numpy tests
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('hypothesis', '5.41.2'),
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]
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dependencies = [
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('Python', '3.8.6'),
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('PyYAML', '5.3.1'),
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('matplotlib', '3.3.3'),
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('spglib-python', '1.16.0'),
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('networkx', '2.5'),
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('sympy', '1.7.1'),
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('plotly.py', '4.14.3'),
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]
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use_pip = True
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exts_list = [
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('numpy', '1.20.1', {
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'sources': ['numpy-%(version)s.zip'],
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'checksums': ['3bc63486a870294683980d76ec1e3efc786295ae00128f9ea38e2c6e74d5a60a'],
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}),
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('monty', '2021.3.3', {
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'checksums': ['3e857506696433d4c4ee92d995d923e157a7015586806c3ec3b42ea0aa3b8782'],
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}),
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('palettable', '3.3.0', {
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'checksums': ['72feca71cf7d79830cd6d9181b02edf227b867d503bec953cf9fa91bf44896bd'],
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}),
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('ruamel.yaml.clib', '0.2.2', {
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'checksums': ['2d24bd98af676f4990c4d715bcdc2a60b19c56a3fb3a763164d2d8ca0e806ba7'],
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'modulename': False, # skip import check, covered by import check for ruamel.yaml extension
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}),
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('ruamel.yaml', '0.16.13', {
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'checksums': ['bb48c514222702878759a05af96f4b7ecdba9b33cd4efcf25c86b882cef3a942'],
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}),
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('uncertainties', '3.1.5', {
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'checksums': ['9122c1e7e074196883b4a7a946e8482807b2f89675cb5e3798b87e0608ede903'],
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}),
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(name, version, {
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# 'checksums': ['7241498c10179e6039a62ad368a6833cb5b3aca959bf985dcdd27ff6187d0574'],
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}),
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]
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sanity_check_paths = {
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'files': ['bin/pmg'],
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'dirs': ['lib/python%(pyshortver)s/site-packages'],
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}
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sanity_check_commands = ["pmg --help"]
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sanity_pip_check = True
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moduleclass = 'chem'
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