aiida-crystal17

AiiDA plugin for running the CRYSTAL17 code

status beta

AiiDA >=1.4.0,<2.0.0

General information

Install pip install aiida-crystal17

Source code https://github.com/aiidaplugins/aiida-crystal17

Documentation https://aiida-crystal17.readthedocs.io

Author(s) Chris Sewell

Contact chrisj_sewell@hotmail.com

Python import import aiida_crystal17

Latest version 0.11.0

Released 2020-09-29

Registry checks

W006: 'development_status' key is deprecated. Use PyPI Trove classifiers in the plugin repository instead.

W008: Unable to reach documentation URL: https://aiida-crystal17.readthedocs.io

E001: Failed to install plugin aiida-crystal17<pre>Collecting aiida-crystal17 Downloading aiida_crystal17-0.11.0-py3-none-any.whl.metadata (5.8 kB) INFO: pip is looking at multiple versions of aiida-crystal17 to determine which version is compatible with other requirements. This could take a while. Downloading aiida-crystal17-0.4.0.tar.gz (120 kB) ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 120.8/120.8 kB 8.7 MB/s eta 0:00:00 Preparing metadata (setup.py): started Preparing metadata (setup.py): finished with status 'done' ERROR: Cannot install aiida-crystal17==0.11.0 and aiida-crystal17==0.4.0 because these package versions have conflicting dependencies. The conflict is caused by: aiida-crystal17 0.11.0 depends on aiida-core<2.0.0 and >=1.4.0 aiida-crystal17 0.4.0 depends on aiida-core==0.12.2 The user requested (constraint) aiida-core==2.5.2 To fix this you could try to: 1. loosen the range of package versions you've specified 2. remove package versions to allow pip attempt to solve the dependency conflict ERROR: ResolutionImpossible: for help visit https://pip.pypa.io/en/latest/topics/dependency-resolution/#dealing-with-dependency-conflicts </pre>

Click any code (W001, E001…) to jump to troubleshooting instructions .

Plugins provided

Calculations 6 Parsers 5 Data 5 Workflows 3 Console scripts 2 Other 4

Entry points

CalcJobs and calculation functions 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

verdi data commands 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

Data node types 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

Group types aiida.groups

crystal17.basisset
aiida_crystal17.data.basis_set:BasisSetFamily

CalcJob parsers 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

WorkChains and work functions 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 console_scripts

mock_crystal17
aiida_crystal17.tests.mock_crystal17:main
mock_properties17
aiida_crystal17.tests.mock_properties17:main