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aiida-crystal17

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0.11.0 aiida_crystal17-0.11.0-py3-none-any.whl

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Project: aiida-crystal17
Version: 0.11.0
Filename: aiida_crystal17-0.11.0-py3-none-any.whl
Download: [link]
Size: 1430638
MD5: 5967e825fcb28d6a0239e153feece39e
SHA256: 4ac5747a206ad332060bdd391ee5ba35e090d3ec2a49fc2314207b62b494635d
Uploaded: 2020-09-29 04:47:17 +0000

dist-info

METADATA · WHEEL · RECORD · top_level.txt · entry_points.txt

METADATA

Metadata-Version: 2.1
Name: aiida-crystal17
Version: 0.11.0
Summary: AiiDA plugin for running the CRYSTAL17 code
Author: Chris Sewell
Author-Email: chrisj_sewell[at]hotmail.com
Home-Page: https://github.com/chrisjsewell/aiida-crystal17
License: MIT
Classifier: Programming Language :: Python
Classifier: Programming Language :: Python :: 2.7
Classifier: Programming Language :: Python :: 3.6
Classifier: Topic :: Scientific/Engineering :: Chemistry
Classifier: Topic :: Scientific/Engineering :: Physics
Classifier: Framework :: AiiDA
Requires-Python: >=3.6
Requires-Dist: aiida-core (<2.0.0,>=1.4.0)
Requires-Dist: pyyaml
Requires-Dist: jsonextended (>=0.7.10)
Requires-Dist: jsonschema
Requires-Dist: spglib (<2.0.0,>=1.10.0)
Requires-Dist: ase (<4.0.0,>=3.12.0)
Requires-Dist: PyCifRW (<5.0.0,>=4.4.1)
Requires-Dist: importlib-resources
Requires-Dist: pre-commit (~=2.6); extra == "code_style"
Requires-Dist: myst-nb (~=0.10.1); extra == "docs"
Requires-Dist: sphinx-book-theme; extra == "docs"
Requires-Dist: pgtest; extra == "testing"
Requires-Dist: pytest; extra == "testing"
Requires-Dist: coverage; extra == "testing"
Requires-Dist: pytest-cov; extra == "testing"
Requires-Dist: pytest-timeout; extra == "testing"
Requires-Dist: pytest-regressions; extra == "testing"
Requires-Dist: pytest-notebook; extra == "testing"
Provides-Extra: code_style
Provides-Extra: docs
Provides-Extra: testing
Description-Content-Type: text/markdown
[Description omitted; length: 4297 characters]

WHEEL

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Tag: py3-none-any

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aiida_crystal17-0.11.0.dist-info/RECORD — —

top_level.txt

aiida_crystal17

entry_points.txt

[aiida.calculations]
crystal17.basic = aiida_crystal17.calculations.cry_basic:CryBasicCalculation
crystal17.doss = aiida_crystal17.calculations.prop_doss:CryDossCalculation
crystal17.ech3 = aiida_crystal17.calculations.prop_ech3:CryEch3Calculation
crystal17.main = aiida_crystal17.calculations.cry_main:CryMainCalculation
crystal17.newk = aiida_crystal17.calculations.prop_newk:CryNewkCalculation
crystal17.ppan = aiida_crystal17.calculations.prop_ppan:CryPpanCalculation
[aiida.cmdline.data]
crystal17.basis = aiida_crystal17.cmndline.basis_set:basisset
crystal17.parse = aiida_crystal17.cmndline.cmd_parser:parse
crystal17.symmetry = aiida_crystal17.cmndline.symmetry:symmetry
[aiida.data]
crystal17.basisset = aiida_crystal17.data.basis_set:BasisSetData
crystal17.gcube = aiida_crystal17.data.gcube:GaussianCube
crystal17.kinds = aiida_crystal17.data.kinds:KindData
crystal17.parameters = aiida_crystal17.data.input_params:CryInputParamsData
crystal17.symmetry = aiida_crystal17.data.symmetry:SymmetryData
[aiida.groups]
crystal17.basisset = aiida_crystal17.data.basis_set:BasisSetFamily
[aiida.parsers]
crystal17.doss = aiida_crystal17.parsers.cry_doss:CryDossParser
crystal17.ech3 = aiida_crystal17.parsers.cry_ech3:CryEch3Parser
crystal17.main = aiida_crystal17.parsers.cry_main:CryMainParser
crystal17.newk = aiida_crystal17.parsers.cry_newk:CryNewkParser
crystal17.ppan = aiida_crystal17.parsers.cry_ppan:CryPpanParser
[aiida.workflows]
crystal17.main.base = aiida_crystal17.workflows.crystal_main.base:CryMainBaseWorkChain
crystal17.properties = aiida_crystal17.workflows.crystal_props.base:CryPropertiesWorkChain
crystal17.sym3d = aiida_crystal17.workflows.symmetrise_3d_struct:Symmetrise3DStructure
[console_scripts]
mock_crystal17 = aiida_crystal17.tests.mock_crystal17:main
mock_properties17 = aiida_crystal17.tests.mock_properties17:main