Wheelodex » Projects » qmflows

qmflows

View on PyPI — Reverse Dependencies (3)

1.0.0 qmflows-1.0.0-py3-none-any.whl

Wheel Details

Project: qmflows
Version: 1.0.0
Filename: qmflows-1.0.0-py3-none-any.whl
Download: [link]
Size: 83911
MD5: f114e5b4e50ce5b169bd9e1566c3d17d
SHA256: 4b039ce6017b1178bb288350cf38d8512d2da7b26b541771d776f47fa857eb30
Uploaded: 2023-10-06 21:38:32 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt

METADATA

Metadata-Version: 2.1
Name: qmflows
Version: 1.0.0
Summary: Automation of computations in quantum chemistry.
Author-Email: Felipe Zapata <f.zapata[at]esciencecenter.nl>
Project-Url: Homepage, https://github.com/SCM-NV/qmflows
Project-Url: Bug Tracker, https://github.com/SCM-NV/qmflows/issues
Project-Url: Documentation, https://qmflows.readthedocs.io/en/latest/
License: QMFlows is an Open Source project supported by the VU University Amsterdam, the Netherlands eScience Center (NLeSC) and Software for Chemistry & Materials BV (SCM, and previously known as Scientific Computing & Modelling NV). The terms of the [LGPL-3.0 license]* apply. As an exception to the LGPL-3.0 license, you agree to grant SCM a [BSD 3-Clause license]** to the contributions you commit on this Github or provide to SCM in another manner. \* https://opensource.org/licenses/LGPL-3.0 ** https://opensource.org/licenses/BSD-3-Clause [LGPL-3.0 license]: https://opensource.org/licenses/LGPL-3.0 "LGPL-3.0 license" [BSD 3-Clause license]: https://opensource.org/licenses/BSD-3-Clause "BSD 3-Clause license"
Keywords: chemistry,workflows,simulation,materials
Classifier: License :: OSI Approved :: GNU Lesser General Public License v3 (LGPLv3)
Classifier: Intended Audience :: Science/Research
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3 :: Only
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Classifier: Programming Language :: Python :: 3.10
Classifier: Programming Language :: Python :: 3.11
Classifier: Programming Language :: Python :: 3.12
Classifier: Development Status :: 5 - Production/Stable
Classifier: Intended Audience :: Science/Research
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Typing :: Typed
Requires-Python: >=3.8
Requires-Dist: more-itertools
Requires-Dist: h5py
Requires-Dist: numpy (<2,>=1.21)
Requires-Dist: pandas
Requires-Dist: noodles (>=0.3.3)
Requires-Dist: plams (==1.5.1)
Requires-Dist: pyparsing (!=3.0.0,<3.1.0)
Requires-Dist: pyyaml (>=5.1)
Requires-Dist: filelock
Requires-Dist: packaging (>=1.16.8)
Requires-Dist: sphinx (!=3.1.1,<7,>=2.1); extra == "doc"
Requires-Dist: sphinx-autodoc-typehints; extra == "doc"
Requires-Dist: sphinx-rtd-theme; extra == "doc"
Requires-Dist: nbsphinx; extra == "doc"
Requires-Dist: jupyter; extra == "doc"
Requires-Dist: pandoc; extra == "doc"
Requires-Dist: flake8; extra == "lint"
Requires-Dist: pydocstyle[toml] (>=6.1); extra == "lint"
Requires-Dist: Flake8-pyproject (>=1.2.2); extra == "lint"
Requires-Dist: mypy; extra == "lint"
Requires-Dist: types-PyYAML; extra == "lint"
Requires-Dist: types-setuptools; extra == "lint"
Requires-Dist: pytest (>=6.0); extra == "lint"
Requires-Dist: qmflows[test-no-optional]; extra == "test"
Requires-Dist: rdkit (>=2018.03.1); extra == "test"
Requires-Dist: assertionlib (>=3.1.0); extra == "test-no-optional"
Requires-Dist: pytest (>=6.0); extra == "test-no-optional"
Requires-Dist: pytest-cov; extra == "test-no-optional"
Requires-Dist: pytest-mock; extra == "test-no-optional"
Requires-Dist: typing-extensions; extra == "test-no-optional"
Provides-Extra: doc
Provides-Extra: lint
Provides-Extra: test
Provides-Extra: test-no-optional
Description-Content-Type: text/x-rst
License-File: LICENSE.md
[Description omitted; length: 4128 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.41.2)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
qmflows/__init__.py sha256=qY42m0Z_jGWrO7DwWR_VaaDfKUl9FB3uzcnRju730g8 1600
qmflows/_init_utils.py sha256=prTcX0zMleaZVFgEHbhQWY9LtpAULM5dzn1_B01J20A 1988
qmflows/_logger.py sha256=Mi6ux1OJYjZHzEjAMKOlJEJc1o41H_cmD_YaGgc85iQ 505
qmflows/_settings.py sha256=lsHxK199mH1UNqa2MCpYJD3cg6Ob1jQjJcv7n1ddn8o 4252
qmflows/_version.py sha256=DGJ4pj32xs3_DRJhSzQwCiRNnAQrMgo09USYpyMZsKc 411
qmflows/common.py sha256=knJJGqZq-xq2tymF9uD59J5TULNFLxdBx1NGrTG_MGI 5501
qmflows/cp2k_utils.py sha256=C-6ieYtS3CzSHvNs7vnawuR_EIutFN57yJAGPtqm-OU 21654
qmflows/fileFunctions.py sha256=kOoK_VYpjQVFHOMMkPjjAFmQHrUS3_N7FD9AhzcnIkE 754
qmflows/py.typed sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
qmflows/test_utils.py sha256=hsBp7xfw6cDlIoLtFf8fLYd5ihrQX1CQBotp0Lgze4I 8423
qmflows/type_hints.py sha256=3znNbJ8DGgMRsUqWZXKIUfzxw1GRykl98EAkE5s10Es 2478
qmflows/utils.py sha256=rZAkgHnKiM-lHP7NmwL7ZYk7f9KcX0paw-u6TCdHado 8115
qmflows/warnings_qmflows.py sha256=k29cE9WT7HZRZYJvCM2KlXv7qGETMZoWR-nGspyW6so 2772
qmflows/yaml_utils.py sha256=UPHVEpKnYsAam1U0qt1ajgZgtWpIWAj274LoeWMugjI 3103
qmflows/components/__init__.py sha256=4YW5s4ZQy39XXj4aUp2l4ga0vKEYHyJDN0yiUVQDjgQ 227
qmflows/components/operations.py sha256=BMJ7GjS2TwfiMblRPWnjF2ZRoXhjLFYIINniXXxP1ZY 2073
qmflows/components/reactivity.py sha256=Nant9SDDAdQapJI2v9_3q53VWOkB13V0gn1Wr_tBVSs 3930
qmflows/data/__init__.py sha256=eA6tB6WpdGSZXlJdXCA_7xWnW0EAcKnsH9TtLeYtQIk 55
qmflows/data/dictionaries/__init__.py sha256=Os_bvszrmtlQMO9etkYURiPyGP20AGeJLk6Fkq-Oyyg 70
qmflows/data/dictionaries/generic2ADF.yaml sha256=OQielFpNN29pv6FCugsPtxPWVKvb-AaOcJ30GyTxZeA 1428
qmflows/data/dictionaries/generic2CP2K.yaml sha256=9f-pZ7Or3JAKVm2TSLExjuND2ZLk-im9qb12fy28MtU 67
qmflows/data/dictionaries/generic2CP2KMM.yaml sha256=yj0WO6sFU4GCciYUBWjzvvfqrBh869doeOC2Pp5EI1Y 3
qmflows/data/dictionaries/generic2DFTB.yaml sha256=vWnBjO_GoPFDeAAhdWTQ-UIXKuLwT9jSwyfSATOO6ZM 33
qmflows/data/dictionaries/generic2ORCA.yaml sha256=HZ16FtAIa2BYAb3XyWnk4gKSU6lbsp0nLZA1U81zvYw 146
qmflows/data/dictionaries/generic2PackageWrapper.yaml sha256=RBNvo1WzZ4oRRq0W9-hknpT7T8If536DEMBg9hyq_4o 2
qmflows/data/dictionaries/propertiesADF.yaml sha256=RHtjeYza8RAcqiOphrBYleasW19QO2V_D3pIZL18wc8 1440
qmflows/data/dictionaries/propertiesCP2K.yaml sha256=zP7zxi3_7jXl8xi8N3cND-rl9qCoKG2yCYJk7x53dbQ 1342
qmflows/data/dictionaries/propertiesCP2KMM.yaml sha256=M5fwgWhS0XcdrV-wf3ReXtffWMlqHaaghTfzReY-Co4 1264
qmflows/data/dictionaries/propertiesDFTB.yaml sha256=SlkqkSZcB4Dw_KLg5fd9xKLTLQRH6J42hnWAqrloqhk 938
qmflows/data/dictionaries/propertiesORCA.yaml sha256=aYar2HtyoQNbdAb1aJAfLv1fds-t9Sg-hDD03asedTo 1458
qmflows/data/dictionaries/propertiesPackageWrapper.yaml sha256=RBNvo1WzZ4oRRq0W9-hknpT7T8If536DEMBg9hyq_4o 2
qmflows/examples/__init__.py sha256=hGWMqBXU6wIkB9qKPULsctFv6ON7IBDXMGgD1piMN0U 345
qmflows/examples/Conditional_workflows/__init__.py sha256=Sw1fHGnAWFAIlDYpDpHgMkg10sEYyP9xKU00cYPye3Y 124
qmflows/examples/Conditional_workflows/calc_freqs.py sha256=i36y5wEgb0-40giKLmNMb9zFSG8GDnWdqwapWzi5Gsw 1814
qmflows/examples/Constrained_and_TS_optimizations/H2O2_TS.py sha256=H3N7tHOGCzJWM_rN9feS1s__sEFo2gKHPFYWL3Vu_iA 1658
qmflows/examples/Constrained_and_TS_optimizations/__init__.py sha256=-rR_uE2elrm-Aizsq9E10nXd_bRlgekffJp7BR-4taw 326
qmflows/examples/Constrained_and_TS_optimizations/generic_constraints.py sha256=nL5CMOR3lEz9KeCknHheRkOhVYHMZKJgueyBIk0PKwk 1891
qmflows/examples/Constrained_and_TS_optimizations/partial_geometry_opt.py sha256=N_HEpUhgvVOjgtnPwClOGlQ83PISTXF221q213eJbSE 891
qmflows/packages/__init__.py sha256=KkTbaj8gvFjH56taEAW2HWfdghfI50rYGRiqD5NMJEA 916
qmflows/packages/_cp2k.py sha256=Tpm4TdcQIo4YFmcpRN7xRcxTdR-h7Xfcz2O1ltMkbpM 8562
qmflows/packages/_cp2k_mm.py sha256=Y6HAVVVbelfmkHvfdmH-7QSxPJKyqEizbUOyBl7uKRI 6592
qmflows/packages/_orca.py sha256=fDCVOGDwHNy486z0bZgQvQa3S8QA7I5AVt-zZFLLWLo 8461
qmflows/packages/_package_wrapper.py sha256=g63Z6wtPqljyHAxACLDomi1UKiH_y6Jv5L_dvEFbIW4 9413
qmflows/packages/_packages.py sha256=_Xof3mNY_CKvWxpa1nl8vLfr7jJpzqD6BQ0T8LKtKOc 30351
qmflows/packages/_scm.py sha256=rNClwcTHkwy8mYlKYWi23jLmdtGtwNblDiz9inBPpE4 13353
qmflows/packages/_serializer.py sha256=8prOOAWbwjnjUk_095DNTnIFqVbhAKxvD5OtZ0x3Fqo 5034
qmflows/parsers/__init__.py sha256=CDunyJUIpoP6ZrR1GPuJbkeJqJcu49my9YgeasObJaM 640
qmflows/parsers/_cp2k_basis_parser.py sha256=swho_1bPAMyZOP2ymrXjXPudaeE2FxT1Krdbjl8Ex1g 3440
qmflows/parsers/_cp2k_orbital_parser.py sha256=SsV9HKhbw7I-REpajHbr6ofaVTVvN6sUsPk7Z_448es 8012
qmflows/parsers/_generic.py sha256=DsbJXKv18YRMHlKWN-dfEQLfHx_aT8RTjE4KHkdxywY 3406
qmflows/parsers/_xyz.py sha256=jAPhO0rgN_QQtGdvM2zOJF2FCm52U_A_pJb6nlspbzQ 2426
qmflows/parsers/adf.py sha256=lR4Xc_F2qlL4Mmr4_Qg_tMGT83fXmdeJVe410V2Pq5Q 429
qmflows/parsers/cp2k.py sha256=sNyTraHLnzRh7ilCE6rtNvFOaQjjPTchpIXJP1NaPQY 11652
qmflows/parsers/orca.py sha256=k4dQPQer7YSikeuUHh0bHjfoeFtrNujj8vUWm6K_mrA 6208
qmflows/parsers/utils.py sha256=-2YKy3_hHF_4cAyn0GxFEyjQvooT3Wi8RZRUJ8TGeyg 3203
qmflows/templates/__init__.py sha256=5lMCvSCIHMCgTil-icL3GcoeabCzc9hHiZAvY-Q1KDs 202
qmflows/templates/_templates.py sha256=K3A5s2H4oSS91E1mMS0ewiddsW4iWOJLVdlN4Rql4Xc 11064
qmflows-1.0.0.dist-info/LICENSE.md sha256=07qPllU4bfdGeH6r2saHSCNtwOXIj6sUo8rpTy_4CHY 714
qmflows-1.0.0.dist-info/METADATA sha256=KeXeiHkcfgI_44R9ulw4_pTSD-RGAAPxn0XJ0ZzRSQ8 7549
qmflows-1.0.0.dist-info/WHEEL sha256=yQN5g4mg4AybRjkgi-9yy4iQEFibGQmlz78Pik5Or-A 92
qmflows-1.0.0.dist-info/top_level.txt sha256=YAV9WYJZnsUUxLHJ_nfK-AQG1vNlbFEuIsoqtoXTueM 8
qmflows-1.0.0.dist-info/RECORD — —

top_level.txt

qmflows