aiida-crystal-dft

Yet another AiiDA plugin for CRYSTAL code, mainly intended for use with the MPDS online ecosystem

status beta

AiiDA <2.9.0

General information

Install pip install git+https://github.com/tilde-lab/aiida-crystal-dft

Source code https://github.com/tilde-lab/aiida-crystal-dft

Documentation https://github.com/tilde-lab/aiida-crystal-dft

Author(s) Andrey Sobolev

Python import import aiida_crystal_dft

Registry checks

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

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

Plugins provided

Calculations 3 Parsers 2 Data 2 Workflows 1 Other 1

Entry points

Data node types aiida.data

crystal_dft.basis
aiida_crystal_dft.data.basis:CrystalBasisData
crystal_dft.basis_family
aiida_crystal_dft.data.basis_family:CrystalBasisFamilyData

CalcJobs and calculation functions aiida.calculations

crystal_dft.serial

No description available

Input	Required	Valid types	Description
`code`	true	`Code`
`parameters`	true	`Dict`
`structure`	true	`StructureData`
`basis`	false	`CrystalBasisData`
`basis_family`	false	`CrystalBasisFamilyData, NoneType`
`guess_oxistates`	false	`Bool, NoneType`
`high_spin_preferred`	false	`Bool, NoneType`
`is_magnetic`	false	`Bool, NoneType`
`metadata`	false
`monitors`	false	`Dict`	Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
`remote_folder`	false	`RemoteData, NoneType`	Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.
`spinlock_steps`	false	`Int, NoneType`
`use_oxistates`	false	`Dict, NoneType`

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`
`oxidation_states`	true	`Dict`
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`retrieved`	true	`FolderData`	Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
`output_structure`	false	`StructureData`
`output_trajectory`	false	`TrajectoryData`
`output_wavefunction`	false	`SinglefileData`
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
110	The job ran out of memory.
120	The job ran out of walltime.
131	The specified account is invalid.
140	The node running the job failed.
150	{message}
300	SCF calculation not converged
301	Geometry optimization failed
302	Unit cell not neutral
303	Basis set linearly dependent
304	Neighbour list too large
305	No G-vectors left
306	Collapsed geometry
307	Closed shell run - spin polarization not allowed
308	Parameters for model hessian not defined
309	Fermi energy not in interval
310	Insufficient indices for Madelung sums
350	Internal memory error
360	Inadequate elastic calculation: additional optimization needed
400	Unknown error
401	The retrieved folder data node could not be accessed

crystal_dft.parallel

No description available

Input	Required	Valid types	Description
`code`	true	`Code`
`parameters`	true	`Dict`
`structure`	true	`StructureData`
`basis`	false	`CrystalBasisData`
`basis_family`	false	`CrystalBasisFamilyData, NoneType`
`guess_oxistates`	false	`Bool, NoneType`
`high_spin_preferred`	false	`Bool, NoneType`
`is_magnetic`	false	`Bool, NoneType`
`metadata`	false
`monitors`	false	`Dict`	Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
`remote_folder`	false	`RemoteData, NoneType`	Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.
`spinlock_steps`	false	`Int, NoneType`
`use_oxistates`	false	`Dict, NoneType`

Output	Required	Valid types	Description
`output_parameters`	true	`Dict`
`oxidation_states`	true	`Dict`
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`retrieved`	true	`FolderData`	Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
`output_structure`	false	`StructureData`
`output_trajectory`	false	`TrajectoryData`
`output_wavefunction`	false	`SinglefileData`
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
110	The job ran out of memory.
120	The job ran out of walltime.
131	The specified account is invalid.
140	The node running the job failed.
150	{message}
300	SCF calculation not converged
301	Geometry optimization failed
302	Unit cell not neutral
303	Basis set linearly dependent
304	Neighbour list too large
305	No G-vectors left
306	Collapsed geometry
307	Closed shell run - spin polarization not allowed
308	Parameters for model hessian not defined
309	Fermi energy not in interval
310	Insufficient indices for Madelung sums
350	Internal memory error
360	Inadequate elastic calculation: additional optimization needed
400	Unknown error
401	The retrieved folder data node could not be accessed

crystal_dft.properties

AiiDA calculation plugin wrapping the properties executable.

Input	Required	Valid types	Description
`code`	true	`Code`
`parameters`	true	`Dict`
`wavefunction`	true	`SinglefileData`
`metadata`	false
`monitors`	false	`Dict`	Add monitoring functions that can inspect output files while the job is running and decide to prematurely terminate the job.
`remote_folder`	false	`RemoteData, NoneType`	Remote directory containing the results of an already completed calculation job without AiiDA. The inputs should be passed to the `CalcJob` as normal but instead of launching the actual job, the engine will recreate the input files and then proceed straight to the retrieve step where the files of this `RemoteData` will be retrieved as if it had been actually launched through AiiDA. If a parser is defined in the inputs, the results are parsed and attached as output nodes as usual.
`structure`	false	`StructureData, NoneType`

Output	Required	Valid types	Description
`remote_folder`	true	`RemoteData`	Input files necessary to run the process will be stored in this folder node.
`retrieved`	true	`FolderData`	Files that are retrieved by the daemon will be stored in this node. By default the stdout and stderr of the scheduler will be added, but one can add more by specifying them in `CalcInfo.retrieve_list`.
`output_bands`	false	`BandsData`
`output_bands_down`	false	`BandsData`
`output_dos`	false	`ArrayData`
`remote_stash`	false	`RemoteStashData`	Contents of the `stash.source_list` option are stored in this remote folder after job completion.

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
100	The retrieved folder data node could not be accessed
110	The job ran out of memory.
120	The job ran out of walltime.
131	The specified account is invalid.
140	The node running the job failed.
150	{message}

CalcJob parsers aiida.parsers

crystal_dft
aiida_crystal_dft.parsers.crystal:CrystalParser
crystal_dft.properties
aiida_crystal_dft.parsers.properties:PropertiesParser

WorkChains and work functions aiida.workflows

crystal_dft.base

Run CRYSTAL calculation

Input	Required	Valid types	Description
`basis_family`	true	`CrystalBasisFamilyData`
`code`	true	`Code`
`options`	true	`Dict`	Calculation options
`parameters`	true	`Dict`
`structure`	true	`StructureData`
`clean_workdir`	false	`Bool, NoneType`
`metadata`	false
`restart_params`	false	`Dict, NoneType`

Output	Required	Valid types
`output_parameters`	false	`Dict`
`output_structure`	false	`StructureData`
`output_trajectory`	false	`TrajectoryData`
`output_wavefunction`	false	`SinglefileData`
`oxidation_states`	false	`Dict`
`primitive_structure`	false	`StructureData`

Exit status	Message
1	The process has failed with an unspecified error.
2	The process failed with legacy failure mode.
10	The process returned an invalid output.
11	The process did not register a required output.
300	CRYSTAL error
400	Unknown error

verdi data commands aiida.cmdline.data

crystal_dft
aiida_crystal_dft.cli.basis:basis_set