aiida-common-workflows

View on PyPIReverse Dependencies (0)

0.1.0 aiida_common_workflows-0.1.0-py3-none-any.whl

Wheel Details

Project: aiida-common-workflows
Version: 0.1.0
Filename: aiida_common_workflows-0.1.0-py3-none-any.whl
Download: [link]
Size: 628391
MD5: 666f41413375536b39bc61902a328a0e
SHA256: 3f9415b352df590b6d417f2a8d63e14e801d17bf53d788acfce64ce959fc37dc
Uploaded: 2021-04-28 11:54:30 +0000

dist-info

METADATA

Metadata-Version: 2.1
Name: aiida-common-workflows
Version: 0.1.0
Summary: AiiDA package with utilities and interfaces for common workflows.
Author: The AiiDA team
Author-Email: developers[at]aiida.net
Home-Page: https://github.com/aiidateam/aiida-common-workflows
License: MIT License
Classifier: Development Status :: 4 - Beta
Classifier: Framework :: AiiDA
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: POSIX :: Linux
Classifier: Operating System :: MacOS :: MacOS X
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 3.7
Classifier: Programming Language :: Python :: 3.8
Classifier: Programming Language :: Python :: 3.9
Requires-Python: >=3.7
Requires-Dist: abipy
Requires-Dist: aiida-abinit (~=0.2.0a1)
Requires-Dist: aiida-bigdft (>=0.2.6)
Requires-Dist: aiida-castep (>=1.2.0a5)
Requires-Dist: aiida-core[atomic_tools] (~=1.6)
Requires-Dist: aiida-cp2k (~=1.3)
Requires-Dist: aiida-fleur (>=1.1.4)
Requires-Dist: aiida-gaussian
Requires-Dist: aiida-nwchem (>=2.0.0)
Requires-Dist: aiida-orca
Requires-Dist: aiida-pseudo (>=0.6.0)
Requires-Dist: aiida-quantumespresso (>=3.4.1,~=3.4)
Requires-Dist: aiida-siesta (~=1.1)
Requires-Dist: aiida-vasp
Requires-Dist: ase (==3.19)
Requires-Dist: pymatgen (<=2021.3.3)
Requires-Dist: sqlalchemy (<1.4)
Requires-Dist: docutils (~=0.15.2); extra == "docs"
Requires-Dist: pydata-sphinx-theme (~=0.4.0); extra == "docs"
Requires-Dist: pygments (~=2.5); extra == "docs"
Requires-Dist: sphinx-copybutton (~=0.3.0); extra == "docs"
Requires-Dist: sphinx-panels (~=0.5.0); extra == "docs"
Requires-Dist: sphinxcontrib-details-directive (~=0.1.0); extra == "docs"
Requires-Dist: sphinx (~=3.2); extra == "docs"
Requires-Dist: pre-commit (~=2.2); extra == "pre-commit"
Requires-Dist: pylint (~=2.5.2); extra == "pre-commit"
Requires-Dist: yapf (~=0.29); extra == "pre-commit"
Requires-Dist: pgtest (>=1.3.1,~=1.3); extra == "tests"
Requires-Dist: pytest-regressions (~=1.0); extra == "tests"
Requires-Dist: pytest (~=5.4); extra == "tests"
Provides-Extra: docs
Provides-Extra: pre-commit
Provides-Extra: tests
Description-Content-Type: text/markdown
[Description omitted; length: 2354 characters]

WHEEL

Wheel-Version: 1.0
Generator: bdist_wheel (0.34.2)
Root-Is-Purelib: true
Tag: py3-none-any

RECORD

Path Digest Size
aiida_common_workflows/__init__.py sha256=m60OndcyfJsSf9K_JW4X4WyYNUVDHezSTcGK7qb_17Y 164
aiida_common_workflows/cli/__init__.py sha256=8JOmXmGmlitGJTcp5CIyJF1nXVizocKgCv9xy-DUagc 346
aiida_common_workflows/cli/launch.py sha256=M2JGO4SfcaP8OHoGAdalFJ0CrtK6Ty0iwDL9RGMMpmY 16260
aiida_common_workflows/cli/options.py sha256=9Bk5WrUeXS6yQyiJDfb2xzym36cI_bo-A2yjsNPAow8 8136
aiida_common_workflows/cli/plot.py sha256=yRHe9LXQ5p6_ClC9ELQZD0Lh5Ad9Vlg8ud5g2q8HCgc 5865
aiida_common_workflows/cli/root.py sha256=LX__XxJphq-XJZ08Qcvyf7eiEHefqi-rO1BNbOapY8Y 418
aiida_common_workflows/cli/utils.py sha256=LpsEnt30WR121dgEXsgTKDkmf3ZfDrvaXhPADg8gj5s 3212
aiida_common_workflows/common/__init__.py sha256=zCbFKC-wCd2943oFE_2PajGbmlMkpXQJTjfLqJs2Ig0 206
aiida_common_workflows/common/types.py sha256=TNEFbIb7cdng5lYARmEHU2gNE7jlQl_uL4Yoeyw-Gi8 775
aiida_common_workflows/common/data/Al.cif sha256=OGN2-Wh-oA-qeEX5IygWqLARgUNhBBS9B_immX2j9kg 4036
aiida_common_workflows/common/data/Fe.cif sha256=NjcDO8U-zoSU-dH9Yw4LYQv8WziloFfCBjLnESXKj8c 2308
aiida_common_workflows/common/data/GeTe.cif sha256=ck3eX6YyWq1O4wCdiOHgmMQfEAehvPnWmgsNC8Jnau0 738
aiida_common_workflows/common/data/README sha256=iMicWldNeLaGx0-y6iWcpJpULspYVzGAZjdLOY1bHaQ 992
aiida_common_workflows/common/data/Si.cif sha256=-XwdwGVGElr-BtKyqddSaImEZT1x2NSNVHz5Ewh6oMI 1035
aiida_common_workflows/common/data/h2.xyz sha256=eaZJGppwu9w3DXrhrpmsRiGsM7nG-GXt7yxM37FJQ5o 202
aiida_common_workflows/common/data/nh3_cone.xyz sha256=iv9uoIeyTa2Cz13IN6VjeVhk5wWGLUx7_3PUEpUSFT8 310
aiida_common_workflows/common/data/nh3_flat.xyz sha256=skXgYEspTaZ4WvwRu4UVw28FCff1jNY4vtVJedgJR7E 310
aiida_common_workflows/common/visualization/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
aiida_common_workflows/common/visualization/dissociation.py sha256=cXkxx38_KoG7uyWkx4FHsuFFk9AduxuxPog2BlSrbZE 1175
aiida_common_workflows/common/visualization/eos.py sha256=3goN3na_SxddUKQgnRIfJhb8nLzshmcsljLadJymT1E 2198
aiida_common_workflows/plugins/__init__.py sha256=xv7sBgzMhutyNOSldN_bWZdb2GvuDV0By7AOA6z2G0Y 231
aiida_common_workflows/plugins/entry_point.py sha256=-ueMt4Pc2TZb5wJuA0LDC3sWl4uQ7fRQe-pvJmMJM8Q 1768
aiida_common_workflows/protocol/__init__.py sha256=E1k7u1euR0HXDfpIzSWh_gLTX7rDdMVuFXsTT1Ai_Ck 189
aiida_common_workflows/protocol/registry.py sha256=MZXD1gAekbn23Gop_VlFjkSLpd4jIQbGH7sf7rQHCEM 2136
aiida_common_workflows/workflows/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
aiida_common_workflows/workflows/dissociation.py sha256=9ybkvlXIZTcOxzhKxhE-BuUsysfdxwzWiQaukEM5e1A 10645
aiida_common_workflows/workflows/eos.py sha256=1qvgJkLBAqWP4kvtoBgNTk73P_M3mxe8DLcqAOJ1DJ4 9898
aiida_common_workflows/workflows/relax/__init__.py sha256=YsxUWJ8tP9qWLmhWs0OTFJszpxLEb3YE3HKtyC-Nfc4 201
aiida_common_workflows/workflows/relax/generator.py sha256=u0wL6Yu3dcmUuMhs7Wd1pkhNF8dZQ3x_BRQhqnbLjGs 7453
aiida_common_workflows/workflows/relax/workchain.py sha256=9L6xfZf0t_r5o8V0y28QcMLJx05rfvmp5U2NgfTTbA0 3149
aiida_common_workflows/workflows/relax/abinit/__init__.py sha256=2LgF8hdAvhr-9IgqIqvJ0PNw_7pnydwQwNtX-n_bro8 257
aiida_common_workflows/workflows/relax/abinit/generator.py sha256=cQmxoiSID8u8x1S3o9d4DnH0MKOttqCA2aJv7avZ3RU 24115
aiida_common_workflows/workflows/relax/abinit/protocol.yml sha256=zVkegRHzFfgEyUUp-0A5Tm-ufG3zZSAwMAhBlZRVf00 4401
aiida_common_workflows/workflows/relax/abinit/workchain.py sha256=6927FHm2KGpe9JXwMMrR3MpY0YZeyNQhXhGJoGfzExI 2304
aiida_common_workflows/workflows/relax/bigdft/__init__.py sha256=xm8pYlnpYzH0PWEyuS6-wL65y6N9OO4X7gpzPlzPy28 257
aiida_common_workflows/workflows/relax/bigdft/generator.py sha256=3AEe5rxVukITGrp7pWuDHodmchTXwAFX2j7DrBrabZw 12646
aiida_common_workflows/workflows/relax/bigdft/workchain.py sha256=B9X9DgeQ3aZ5PR1RLbdPJOwRNyqrgpo45rEjNJdhUcY 944
aiida_common_workflows/workflows/relax/castep/__init__.py sha256=T6F1SfRzTIt-qgMCHHflPfI5viJ26s2HdtKvZ6fWThw 256
aiida_common_workflows/workflows/relax/castep/generator.py sha256=hGcuIxD-eC80PQFDS5S3fSPr7NKNSvuFyoksqT2DMyY 21400
aiida_common_workflows/workflows/relax/castep/protocol.yml sha256=OcbkX4BR40jcZuWzCg90HRwk5kpBIWoO2rhKBRrS6m0 3036
aiida_common_workflows/workflows/relax/castep/soft_elements.yml sha256=e95u6mOjIj1hQ8DcNfvjaooLR6vE6FcaJP30PB2MYmo 289
aiida_common_workflows/workflows/relax/castep/workchain.py sha256=farqNpXbxaFKjaqK5_NdhUhHXVb9CWJOyeJZbZ3IOk4 3480
aiida_common_workflows/workflows/relax/cp2k/BASIS_MOLOPT sha256=wyBU7SxraTso94XIGUyY9EOA9yro5Sj4q2Bo7VyuOu0 127678
aiida_common_workflows/workflows/relax/cp2k/BASIS_MOLOPT_UCL sha256=NaYH33aGRdXem1pW5Vv96R_Icricyk3iv6FOdj508Dg 179848
aiida_common_workflows/workflows/relax/cp2k/GTH_BASIS_SETS sha256=Y5iEgSNLF4g4Fz19uV0iUDIHmPRJVq9-gmPaCHrAplo 119402
aiida_common_workflows/workflows/relax/cp2k/GTH_POTENTIALS sha256=GOFW7XrrwWIR2Sk0N0Db_51Q0RmS6d-861pOFn1jOaQ 126430
aiida_common_workflows/workflows/relax/cp2k/__init__.py sha256=5Bk84qmln5qPIer4ZelVJGMkbWcGIq5e_yhM8dEpzQQ 255
aiida_common_workflows/workflows/relax/cp2k/atomic_kinds.yml sha256=RPD-OabZn47ZZl-OcU8VXnPsr3qGX7fuq3EqE6WUXEc 5227
aiida_common_workflows/workflows/relax/cp2k/dftd3.dat sha256=H1BBkU-zp_psl2AtgtpsuRKcHB26Z12yNSLenCg32v0 1959318
aiida_common_workflows/workflows/relax/cp2k/generator.py sha256=aGmEB-0U4vx_XChEVuCrM7RsRZoi8X7tqFmONaN9_F8 14238
aiida_common_workflows/workflows/relax/cp2k/protocol.yml sha256=k4OpnlLcY8b5-NtQ043qsPw1DkMYvPVKneA7EH2KZ_w 10040
aiida_common_workflows/workflows/relax/cp2k/workchain.py sha256=efxxs-8a-AxIiMXOoWa5wW5kohswEv0AF1fOZDgoRIM 3186
aiida_common_workflows/workflows/relax/cp2k/xTB_parameters sha256=qLSLnYXr3sWrof52wGObDsXDYtpQu6-EFFxVReAJ3zw 32192
aiida_common_workflows/workflows/relax/fleur/__init__.py sha256=n2BefP1-FlyHkxwDNOwWAub1nSAvij1nMDmsiry3IGU 256
aiida_common_workflows/workflows/relax/fleur/generator.py sha256=IeMj_15dLAp0r5k6BjET3N3jU0RXfY8smPN9kzXCYN0 15750
aiida_common_workflows/workflows/relax/fleur/protocol.yml sha256=kAWESvK8NLh8uwMQ28YV_ZXNFnmlNkdumXx91y4JTuw 1497
aiida_common_workflows/workflows/relax/fleur/workchain.py sha256=Puut6l5VzXYgcZDN6rwjfwRXKUS6zTTO_lKkVhYKx2g 2293
aiida_common_workflows/workflows/relax/gaussian/__init__.py sha256=NW3SyHbJopVjFKLRzLSRbooWCpVNBsV7UqkrkzBZYyA 259
aiida_common_workflows/workflows/relax/gaussian/generator.py sha256=ctVMCNt3yLf-fSYkYfnHJ1b2yLXT1GFXiEdNIi8A84k 9824
aiida_common_workflows/workflows/relax/gaussian/workchain.py sha256=Pz1lRR89WUoui7t73QBVPD4pGSpkxF7Dm14Etx5aSAo 2364
aiida_common_workflows/workflows/relax/nwchem/__init__.py sha256=2vhaGQhazBs9q3tjbvZsSDvBpShLQOgHzwpgotKqgC8 257
aiida_common_workflows/workflows/relax/nwchem/generator.py sha256=Fvu5npI-M5P7x2MS-enRl1yeqX2lsThpX2GUB0TZw90 8193
aiida_common_workflows/workflows/relax/nwchem/protocol.yml sha256=Dr66K1HahmmA7rCz9tv7L8DPa8KsxuPG0jiIRvnWs60 1011
aiida_common_workflows/workflows/relax/nwchem/workchain.py sha256=BFds4BMB1IBMVtD4MRazvefWdxR2swXRU1ZEEkIIA3w 2107
aiida_common_workflows/workflows/relax/orca/__init__.py sha256=5aKhGCmqr6DG1KuRF0jW2h5OhEcYbOyUPKj3FxhQCzI 255
aiida_common_workflows/workflows/relax/orca/generator.py sha256=9UeiBflMat92fFHaJBfcZsFH4FIf_xWDWKmnFduMBcY 8801
aiida_common_workflows/workflows/relax/orca/protocol.yml sha256=pwoy7WhXu9cwQPIg1pWrtlEt_fUCioROQPvgdmA6SY0 612
aiida_common_workflows/workflows/relax/orca/workchain.py sha256=LkzuFdyl37gKGr2UcNKA-gOEsWQ8ABNF-FlRgMFXxow 2425
aiida_common_workflows/workflows/relax/quantum_espresso/__init__.py sha256=mfcPUQv-8s5Gy90hh_Q1tcjK9whf1CeuLugY1EaCQRc 267
aiida_common_workflows/workflows/relax/quantum_espresso/generator.py sha256=3ljnsZkwhMF5vfwWAngU9pgpQptlAhkIUC-QN61XKQw 10173
aiida_common_workflows/workflows/relax/quantum_espresso/workchain.py sha256=HPqZIMJPBKvS7Z_MLpwQ1dniyiesAxcGOO-mTYze6cw 2440
aiida_common_workflows/workflows/relax/siesta/__init__.py sha256=eNOoMyp97BgQwGshFM4KO9OLYbPJaWPPOPp1V5ZVlFI 257
aiida_common_workflows/workflows/relax/siesta/generator.py sha256=b7DIMNR7gZi6U4siz-5PTE54YZjboZcwiNXPycTijuQ 15859
aiida_common_workflows/workflows/relax/siesta/protocol.yml sha256=3ittJIPUqEz7kL9LLlNFAJDn3iMiXgfJaFHfpixhZLM 7319
aiida_common_workflows/workflows/relax/siesta/workchain.py sha256=aEpQTDW5T09XQZ2OOTDo7gwahhMTHU_KyGVd2SrF9cU 2121
aiida_common_workflows/workflows/relax/vasp/__init__.py sha256=tVT_IvqbO7bzq3xnxpJeYohYJtneMysqsnub1DkusSA 255
aiida_common_workflows/workflows/relax/vasp/generator.py sha256=BbfcYAZimuMtrwkcaql5MhWFlDeKcwMQhvvEKjSiFz0 10870
aiida_common_workflows/workflows/relax/vasp/potential_mapping.yml sha256=I0PlO2GHvGel8sxkEUMMSFmTUjhN-lvBLEGKgt_dj1o 94
aiida_common_workflows/workflows/relax/vasp/protocol.yml sha256=prM1Rq9sZb1jBK2YBEROTJNvAHHbQQKgHFhQzQp9Yjk 1231
aiida_common_workflows/workflows/relax/vasp/workchain.py sha256=kCpjb6WrxDqNPPoQbbQwfwtMlwwJ0FUI5C1EzEVEv1k 2768
tests/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
tests/conftest.py sha256=BhQ0Gq5o5lixVKxqpWDoLWGitKwDqH2Xfj-cCTzuHcE 11344
tests/cli/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
tests/cli/test_launch.py sha256=bsRvmACK53qLPbFpZIWbRxfY6qRvABV9Aba3pkAJt9o 10248
tests/cli/test_options.py sha256=pEba_hY-0Ur2fASZThJH7_BHgk1NXP-lBmsrpoEs1Cs 3441
tests/cli/test_plot.py sha256=5ilxA9rc5wzjMNDwEc1g7jQtSQSxCWNLde6O0eNUnwM 8270
tests/cli/test_utils.py sha256=8cvue9n-vnlqb23Iu2zjZZ-pyKyhrAW6ZC3G9x1NC3Y 923
tests/protocol/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
tests/protocol/test_registry.py sha256=q04EaihjY630LsgrAhbTwCm1LGM4Q0hKk-Voxg0lVeA 3434
tests/workflows/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
tests/workflows/relax/__init__.py sha256=47DEQpj8HBSa-_TImW-5JCeuQeRkm5NMpJWZG3hSuFU 0
tests/workflows/relax/test_abinit.py sha256=A21dPfO2g_S3l4mWYgnFD7X8t4LVZrzRGcSQyEy0NUU 2997
tests/workflows/relax/test_bigdft.py sha256=3QDd8yahhq-IdFoU104kfDHAR85v7k1T7Vg6RE7RKS8 2720
tests/workflows/relax/test_castep.py sha256=eSD2q_YFzEKqcF27-IHq5KyJ92A7DTBDlTRFgniGBZI 8818
tests/workflows/relax/test_cp2k.py sha256=T95UvypKUNeafpVfBp9S5l5sDQZZm2h6rHViftCz9j8 2714
tests/workflows/relax/test_fleur.py sha256=y18HF6rNqrsvjYXWDahE9t7Em_oHl1JO_Wl4P0hXd58 3017
tests/workflows/relax/test_gaussian.py sha256=53z3G5ZwMOYvbwjdqdDrjuKtCCigD1C8LEaYtt1e5TI 2726
tests/workflows/relax/test_generator.py sha256=d12hrRkrvKe3LxAbvgWTXjEySZXTco7hVsQdvAavOgg 10433
tests/workflows/relax/test_nwchem.py sha256=FytdXdUepWyMIGdu4dxPs5Ou2V5-JIircTjWHGSmKeU 2720
tests/workflows/relax/test_orca.py sha256=EQKy7tHzQzXuiZ1PQLrnSCXiOYMb5V7ILIYZp_gl1nw 2979
tests/workflows/relax/test_quantum_espresso.py sha256=hAi_R9TpYj5TC3bxiPpjx4WN0RvhWQ3pZwAhGZkz9bo 9003
tests/workflows/relax/test_siesta.py sha256=vewvt6Z4SysvmkhtsShmH8zl1YBCgUaNhsLVkUDyM-k 2920
tests/workflows/relax/test_vasp.py sha256=RQ9g-g95__eFus-B_JCadzI1YG-JHZ0qM0jtvTYaqc8 2714
tests/workflows/relax/test_workchain.py sha256=UGLzya1WiycswEGnjdx0wiq0HiqkvW5h3f0-xU4CFNk 1283
aiida_common_workflows-0.1.0.dist-info/METADATA sha256=7v1wCRRij8nnJOLW3RL5hH5BHWGp2skaWrm2wgMTYZE 4547
aiida_common_workflows-0.1.0.dist-info/WHEEL sha256=g4nMs7d-Xl9-xC9XovUrsDHGXt-FT0E17Yqo92DEfvY 92
aiida_common_workflows-0.1.0.dist-info/entry_points.txt sha256=4-mXNHUn3SXia6-qymCnKhn6V7jAwsKk1sl2om9r0-I 1574
aiida_common_workflows-0.1.0.dist-info/top_level.txt sha256=g__e-gW_FO1gzBw2Dn21rNJeNq0jDJbkhnbkIxrNLtA 29
aiida_common_workflows-0.1.0.dist-info/RECORD

top_level.txt

aiida_common_workflows
tests

entry_points.txt

common_workflows.dissociation_curve = aiida_common_workflows.workflows.dissociation:DissociationCurveWorkChain
common_workflows.eos = aiida_common_workflows.workflows.eos:EquationOfStateWorkChain
common_workflows.relax.abinit = aiida_common_workflows.workflows.relax.abinit.workchain:AbinitCommonRelaxWorkChain
common_workflows.relax.bigdft = aiida_common_workflows.workflows.relax.bigdft.workchain:BigDftCommonRelaxWorkChain
common_workflows.relax.castep = aiida_common_workflows.workflows.relax.castep.workchain:CastepCommonRelaxWorkChain
common_workflows.relax.cp2k = aiida_common_workflows.workflows.relax.cp2k.workchain:Cp2kCommonRelaxWorkChain
common_workflows.relax.fleur = aiida_common_workflows.workflows.relax.fleur.workchain:FleurCommonRelaxWorkChain
common_workflows.relax.gaussian = aiida_common_workflows.workflows.relax.gaussian.workchain:GaussianCommonRelaxWorkChain
common_workflows.relax.nwchem = aiida_common_workflows.workflows.relax.nwchem.workchain:NwchemCommonRelaxWorkChain
common_workflows.relax.orca = aiida_common_workflows.workflows.relax.orca.workchain:OrcaCommonRelaxWorkChain
common_workflows.relax.quantum_espresso = aiida_common_workflows.workflows.relax.quantum_espresso.workchain:QuantumEspressoCommonRelaxWorkChain
common_workflows.relax.siesta = aiida_common_workflows.workflows.relax.siesta.workchain:SiestaCommonRelaxWorkChain
common_workflows.relax.vasp = aiida_common_workflows.workflows.relax.vasp.workchain:VaspCommonRelaxWorkChain
aiida-common-workflows = aiida_common_workflows.cli:cmd_root