qcelemental

View on PyPIReverse Dependencies (17)

0.28.0 qcelemental-0.28.0-py3-none-any.whl

Wheel Details

Project: qcelemental
Version: 0.28.0
Filename: qcelemental-0.28.0-py3-none-any.whl
Download: [link]
Size: 334147
MD5: c5345091410c7d5d6eeff190defb500e
SHA256: 34fc05de5e9c32edd687e4306a050c42f9bca94b9feb2d51221f3156c8a327c9
Uploaded: 2024-06-21 13:33:24 +0000

dist-info

METADATA

Metadata-Version: 2.1
Name: qcelemental
Version: 0.28.0
Summary: Core data structures for Quantum Chemistry.
Author: The QCArchive Development Team
Author-Email: qcarchive[at]molssi.org
Home-Page: https://github.com/MolSSI/QCElemental
Project-Url: Documentation, http://docs.qcarchive.molssi.org/projects/qcelemental/en/latest/
License: BSD-3-Clause
Classifier: Development Status :: 4 - Beta
Classifier: Intended Audience :: Science/Research
Classifier: License :: OSI Approved :: BSD License
Classifier: Programming Language :: Python :: 3
Classifier: Programming Language :: Python :: 3.7
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 :: Only
Classifier: Programming Language :: Python :: 3.12
Requires-Python: >=3.7,<4.0
Requires-Dist: importlib-metadata (>=4.8); python_version < "3.8"
Requires-Dist: ipykernel (<6.0.0); extra == "viz"
Requires-Dist: networkx (<3.0); extra == "align"
Requires-Dist: nglview (<4.0.0,>=3.0.3); extra == "viz"
Requires-Dist: numpy (>=1.12.0); python_version == "3.8"
Requires-Dist: numpy (>=1.26.1); python_version >= "3.9" and python_version < "3.13"
Requires-Dist: numpy (<2.0,>=1.26.1); python_version >= "3.9" and python_version < "3.10"
Requires-Dist: pint (>=0.10); python_version >= "3.7" and python_version < "3.9"
Requires-Dist: pint (>=0.23); python_version >= "3.9" and python_version < "3.10"
Requires-Dist: pint (>=0.24); python_version >= "3.10" and python_version < "3.13"
Requires-Dist: pydantic (>=1.8.2)
Requires-Dist: pytest (<8.0.0,>=7.2.2); extra == "test"
Requires-Dist: scipy (>=1.6.0); python_version < "3.9" and extra == "align"
Requires-Dist: scipy (>=1.9.0); (python_version >= "3.9" and python_version < "3.13") and extra == "align"
Provides-Extra: align
Provides-Extra: test
Provides-Extra: viz
Description-Content-Type: text/markdown
[Description omitted; length: 4808 characters]

WHEEL

Wheel-Version: 1.0
Generator: poetry-core 1.6.1
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
qcelemental/__init__.py sha256=IxkxNhoz26MCzBmY7m_yRNgyM6D2GXNCIGsfT8ndbog 1141
qcelemental/checkup_data/README.md sha256=45oJ9sQF9Z-48CNbX2TAqwOJBQvHUFF12gAlU1lA2oQ 221
qcelemental/checkup_data/__init__.py sha256=836bhaurI2F_PxWiCSMUingVlmjCfyG-41QU7iPjs50 94
qcelemental/checkup_data/cfour_primary_masses.py sha256=ydLzP6SgfORHvE0_rjEbkdKEC5g1aTMLL4bYU3S7aMw 2327
qcelemental/checkup_data/periodictable.py sha256=5CEO8KjL1ksxuAialGpc83ZHOAv5OXx3VbfeXDWL4jk 80055
qcelemental/checkup_data/physconst.py sha256=FLsMUA1DcKgJ0DuujayDsuzImpfAooQw9zdv2gKnUYs 2804
qcelemental/conftest.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
qcelemental/covalent_radii.py sha256=mEuXeZwV1lQt8cKLhqfN0fVTuODwvamsu_1WWQhw2D0 7245
qcelemental/data/README.md sha256=p_hxD5MXMtgS2DPRmX7IfXXcJXbSPVlcFw6dkJS-26c 152
qcelemental/data/__init__.py sha256=cdc_v8cMD2MprxnY5giXwuUdsf7zoyWPM9-2G-VMf00 301
qcelemental/data/alvarez_2008_covalent_radii.py sha256=msIr7fwE6tNWfr8EhP4JWD6VnWea7Jm2mgrvEziMtj4 5543
qcelemental/data/mantina_2009_vanderwaals_radii.py sha256=8gBHXEL-xKx_hUMQPf6PPuQ6itIj_7_dRG68vSQeLCE 1791
qcelemental/data/nist_2011_atomic_weights.py sha256=gBS5VmMiO80gwWuu1E5o8GjfsEY_I2ossXfTJyYdUSQ 117798
qcelemental/data/nist_2014_codata.py sha256=PJzyDXx6ZIN8Ac5RX1_lWrUQy7Qtza2djqfeYR5XDHA 74413
qcelemental/data/nist_2018_codata.py sha256=TIaQLmLb42_TZSJCiArFtG8FU-7H0hO-GjHcM3EkB7M 78790
qcelemental/datum.py sha256=fBGSzjZnj59XXwS_j0ryBEo_d64zultQ-wUJw_RfCRg 5621
qcelemental/exceptions.py sha256=eFcFbOUksFTwVmMP83urmfft-kfyjvlL4r9G8OwvM9k 1494
qcelemental/info/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
qcelemental/info/cpu_info.py sha256=wD7xTRoWStVE6-PKd-00WG_5HgIJY-nxAvzRCogBD6w 4757
qcelemental/info/data/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
qcelemental/info/data/cpu_data_blob.py sha256=EGAS4qw886w2vCLJ2nFhj2to_o9yvpflMIIq9vSagM0 737365
qcelemental/info/data/dft_data_blob.py sha256=8gWsSfi-fQPcif8yrUbRcPiVjOE-zXiyDDzUKsFDRy8 47478
qcelemental/info/dft_info.py sha256=4QpT21oXrDFNtbvjndNa4EqE030ezrN0_cito5VrdVY 2329
qcelemental/models/__init__.py sha256=mbjAlgfd2GIUGH6oukGgD7w-1xr8wwPRxFF7fjdZI3g 1095
qcelemental/models/align.py sha256=hRVzjwdffs9KsA2iiNe9_WSMdjZraYm8VsDnER1xaRg 6084
qcelemental/models/basemodels.py sha256=lTWhlTD8fvsFZuGFGUtraRXn5wq0AiZrPv8EZXUm1_A 6872
qcelemental/models/basis.py sha256=Gn3ECxOJzpkYGPDKHDP7sfqK-4VPnKIGP5FPhf58zsM 8489
qcelemental/models/common_models.py sha256=55yIgKGMydHng1vxOW46zebOKXCP1y-A0A6vUX2Eznc 5560
qcelemental/models/molecule.py sha256=imENbtrQIByRiZcPEjhT6owEsokfRUnT_Vt2EVDqOJs 57837
qcelemental/models/procedures.py sha256=E8c3HdVxVa5vrmClfF46WZkInhzoAgkdmSmV_iHfU_0 10428
qcelemental/models/results.py sha256=qBeVnJjqCvOHBv89LBEb_sbVjSJXgEtaXkgVUT70tQg 30839
qcelemental/models/types.py sha256=I-PQxE60x74lH5LSjuwYo6X8HZv6YwtXxIrt5_gPeSg 1133
qcelemental/molparse/__init__.py sha256=OiGl9sFbHPHDYvuxFcnvPajw6QQVPpLKxCiSIC5RIfM 337
qcelemental/molparse/chgmult.py sha256=YEhOAHDz4EPdzz0-LldiYvrqbB_jcC-AcUilbE2o1MU 25422
qcelemental/molparse/from_arrays.py sha256=YrXb3VGEqnI6X1eZCta3h59gYauVS8jmk4VEAstm03Y 28105
qcelemental/molparse/from_schema.py sha256=1AjnxOCFM4UJnePrIEyDi2E98lywI5FxNoRHZuJtTZo 6810
qcelemental/molparse/from_string.py sha256=o2ZA6tlacJIuYzvqp7bRc5i2zoEpspG9_7hp8dvsfmI 29149
qcelemental/molparse/nucleus.py sha256=zGrIT99ebsfDj8CyrB671v3YpXhvDa2qOiEWUL0atN8 14843
qcelemental/molparse/pubchem.py sha256=TYBYLGrnk-YD819hAUDWUM7xflg9EWi-NYQeH78kXo8 6479
qcelemental/molparse/regex.py sha256=gFf-eVwI71dsgEAcctPewGDHJKK4CbQqf1dB5P0F55k 2798
qcelemental/molparse/to_schema.py sha256=p47mbGKpQ0AEM1kE8fsNYlaJD3cgZhaiS8jNABgdbpI 4572
qcelemental/molparse/to_string.py sha256=ytcoiv6wVc7m1JX1A3dWbkAge1MFPWTfdcPfignN_-w 19053
qcelemental/molutil/__init__.py sha256=NPwxgBLq53WQx3ly1pUynzEk213vlP21BvtPwGO72No 188
qcelemental/molutil/align.py sha256=nDnNRlWVxHKUFwRkmotlc089buVHuK8gVc3cXsVtT64 24201
qcelemental/molutil/connectivity.py sha256=48i4M10fkH2yT8KcfEQtAyIr4Ze-bSUEgluPvTsB0Sk 1775
qcelemental/molutil/molecular_formula.py sha256=Ti81qGQEwuddeDy5aFJgyY-3i9X_FKCPzx64-im8ipw 2147
qcelemental/molutil/test_molutil.py sha256=_25vUGEB0iG9tO2Ljn8uL1HAw5ufFpgKZVzhiZLO_Nc 23051
qcelemental/periodic_table.py sha256=tpnGaplEOTgFyWXmSmBl_8fYd4d6yr1G19ZTV83Z8Ts 16946
qcelemental/physical_constants/__init__.py sha256=TPd0rfBBo5wkPrfQUbDKyCKCr-mJexcU_TQij7ZNCpA 386
qcelemental/physical_constants/context.py sha256=p3Cw5JEhNeWJg8YMxirhWildFgs2_q4OQ9_dd47hswY 25902
qcelemental/physical_constants/ureg.py sha256=0r4SqlhxnWArT_LMw09QGKc3n6XvCz6eDnS2-rLxakY 7906
qcelemental/testing.py sha256=rEZW2p72YTqnuijZO_SeumoJd6PU8RDeGjQnXyLaASA 20619
qcelemental/tests/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
qcelemental/tests/addons.py sha256=IbJC4zROOi8kVzq2wtz7UShxi-l0eIRjcyKUanMKal4 2412
qcelemental/tests/namespacemodule/dummy sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
qcelemental/tests/qcschema_instances/AtomicInput/dummy sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
qcelemental/tests/qcschema_instances/AtomicResult/dummy sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
qcelemental/tests/qcschema_instances/AtomicResultProperties/dummy sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
qcelemental/tests/qcschema_instances/BasisSet/dummy sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
qcelemental/tests/qcschema_instances/Molecule/dummy sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
qcelemental/tests/qcschema_instances/Provenance/dummy sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
qcelemental/tests/qcschema_instances/README.md sha256=slUFDGVqvmOpoASYil4F0pN5J2hfNe84OZli8D2GYC0 339
qcelemental/tests/test_constants.py sha256=bw7dIwuSMrrQNWudQ1UkcLsNFtdinFX0bDKI40bqSsY 4028
qcelemental/tests/test_covalentradii.py sha256=vxzREFRXBIa2zPRHQw5ZsC76mH_RqDzGckZLGVJ9b4M 2166
qcelemental/tests/test_datum.py sha256=KwR8wL_Kd1x28flcb57__FuSekrQEeR8JPljL4yCeu0 4636
qcelemental/tests/test_gph_uno_bipartite.py sha256=Aj1YUaNXqo9F9yo1_wVy5e_3mrtL9HrdDU2pTj9QkP8 8667
qcelemental/tests/test_importing.py sha256=VR5YU5BxmEIVumDHEzQEMs-rEw9sMPOf8C5VuBJnUto 4378
qcelemental/tests/test_info.py sha256=9uh2Wx0NO0SkMLRuQAjgB0BjuyuFrEtzbIra0Phajws 3449
qcelemental/tests/test_model_general.py sha256=yK_yVYQsZXVZfjWNfPqhwnEeL4_0nD_9rHotylAxATM 2546
qcelemental/tests/test_model_results.py sha256=jETz6w1Y9YZwb7uHiVIyX-ho7UNLtB79jMpyBezRzO0 18488
qcelemental/tests/test_molecule.py sha256=CvV_xpQ6k9hwSFZ__eKglkSHhS-f9V9Lh0MqVJT-lIo 24489
qcelemental/tests/test_molparse_align_chiral.py sha256=1M5NNsJv3FiVsFK6DQBQnfzkTdVN1AFQ5ifmMMM0XYM 18663
qcelemental/tests/test_molparse_from_schema.py sha256=B3H9hMMWl9VrX5ShwLBOPZnRonF6nrcfhkSGFtw5eWE 5282
qcelemental/tests/test_molparse_from_string.py sha256=vaimW6OzcZDfoMACP717Oe6MUtXdrZPIxgKgCZsCo3I 63655
qcelemental/tests/test_molparse_parse_nucleus_label.py sha256=xpWuWH0_sEPsVfz7F9Up8G59BP9OdtJDqTJ3S-9TL5M 2155
qcelemental/tests/test_molparse_pubchem.py sha256=AWnor-yJXaodVsZKaQNphhYS1_UfqIPyy3iOEgEyc-A 7556
qcelemental/tests/test_molparse_reconcile_nucleus.py sha256=w0xXblLU_Lp9zu0NCq0E9JtDJMYYKiNemxa-qnDgyVY 4090
qcelemental/tests/test_molparse_to_schema.py sha256=qaNNY_QkyKJuVj2Cdn_5uqQQgyWnRkLC4dlJPAPozr8 10979
qcelemental/tests/test_molparse_to_string.py sha256=Lox37RRZ0FfkmORTq8d0qb9csGBz8NamFWn-YzisuJk 12875
qcelemental/tests/test_molparse_validate_and_fill_chgmult.py sha256=QM1o1Dd-ns_lHYRvd_F5MwUXCY4UzJFEdhXa2h0fn4k 8653
qcelemental/tests/test_molutil.py sha256=B4eb1zeKU0w2YFMGSruAxM4MQOHLMwD1lNHFcCKTREc 28310
qcelemental/tests/test_periodictable.py sha256=zmpvrF_uis8plEFB0XNd4IU5CJlyjSwy-AtZpBp_DSI 6985
qcelemental/tests/test_scipy_hungarian.py sha256=pXM1RwHLfZnjs1ITuv-0g5MkdAgMdRBOUt2AwGsfeqg 2972
qcelemental/tests/test_testing.py sha256=nueyoxwJP__2S4TwKhJE-EMEDKbnU1yri9ubJj0Izpw 14594
qcelemental/tests/test_units.py sha256=8ueOwZ_fj_LFoV4VxByNVaJVOrApty7Lpi8VBg1_fow 8310
qcelemental/tests/test_utils.py sha256=k9I0v4EvxIVN5nhRAVRQFud4OZ2y0RakZqhv-K3nHtU 10777
qcelemental/tests/test_vanderwaalsradii.py sha256=cg9ACSaa-MQLfsWPKpYCRwcpKv8TXVyG61qFaDXd0ZY 2108
qcelemental/tests/test_zqcschema.py sha256=bibcBY2lIERnsJD8KTzkAPKcAnFSxRxRszd23eNl0Wg 612
qcelemental/util/__init__.py sha256=coNHuQrJ1x5U6aHN0IfGS74SMOt4Imh7qqN5NhpLkvg 843
qcelemental/util/autodocs.py sha256=qmWnT9clUje340d4xWgNWpw6IfE0X4c9talO0kl_0Y4 9456
qcelemental/util/gph_uno_bipartite.py sha256=UBKpHUgBJh8knV1Y-jrjnv2cnQN-e3e4o716S-DV6rA 16214
qcelemental/util/importing.py sha256=yxJ5U2oeKKD2WWl3JfqlDDCiZ2oMofCTziBOPIEGnaA 5268
qcelemental/util/internal.py sha256=HdkRaD1M7JHVxKNgsqFixPaQUh0ECczKrb3HexlVsA8 467
qcelemental/util/itertools.py sha256=tZcwWJjoFm_8ITewuEvGz_M-STxai7LddjP_KtcC_Bo 697
qcelemental/util/misc.py sha256=K1ZhQ7kMPU0eUWsaIiCUSE4nNOL0kwyfLGOSCdYPCSE 9620
qcelemental/util/np_blockwise.py sha256=Q147yuyJSJIjVZsIhgIDJIGNjoiYlmWuVlcBytMb5FA 3727
qcelemental/util/np_rand3drot.py sha256=iX_dD9jyE9vrmI0vGqz7T73BmWVTn1k131ZfJzl1Bfk 2394
qcelemental/util/scipy_hungarian.py sha256=zkHu7rEZ9VA2Kj8JS86PtyoZaPZ5RykTLPN-To-QmDk 10459
qcelemental/util/serialization.py sha256=hpMorwow-kq0wFNXgwE_y-mxhmWi9KFkLQq7XZDOJYg 9093
qcelemental/vanderwaals_radii.py sha256=VNJ8vSzkUzjzXMDusleH7S5ZpFnCmKIs4hv8NBQiMus 6298
qcelemental-0.28.0.dist-info/LICENSE sha256=nu6mGXYHiTpx_JU2zo8yIRKxXO595Cn0vr78XroGlmw 1546
qcelemental-0.28.0.dist-info/METADATA sha256=xATBKDhAkNcQtOZvBotDBqTKPG3Q7LJ_iEMBvjcL_HU 6831
qcelemental-0.28.0.dist-info/WHEEL sha256=Zb28QaM1gQi8f4VCBhsUklF61CTlNYfs9YAZn-TOGFk 88
qcelemental-0.28.0.dist-info/RECORD