aiida_castep package#
Subpackages#
- aiida_castep.calculations package
- aiida_castep.cmdline package
- aiida_castep.data package
- aiida_castep.parsers package
- aiida_castep.utils package
- aiida_castep.workflows package
Submodules#
aiida_castep._version module#
This module stores a single version for calculation-parser.
A single version number is used here so whenever any change to parser or calculation modules, the version number should be increased.This avoids falsely matching nodes via hashes.
CHANGELOG
0.2.3 FIX a typo
psedu_pots
, should bepseudo_pots
0.2.4 Sort the bands and parsed kpoints from .bands file using the index given
1.0.0 initial version for plugin version 1.0. Changed the warning messages to
EXIT_CODE
style1.0.1 Revision to include error messages. Added parsing of the .err file and put the content in the field ‘error_messages’ of the returned Dict. The order of error is also adjusted. Fixed a bug where if the .err files are present the returned code would be same as when end of the calculation is not found. This fix allows the internal crash of CASTEP (usually with the .err files) to be differentiated with the calculation being killed (by scheduler).
1.0.2 Fix a bug of parsing cons’d forces
1.0.3 Fix a bug where the forces are not reorderred as for the case of StructureData
1.1.0 Enabled parsing of castep_bin files and return error codes when there is no empty band in at least one kpoint.
1.1.1 Fixed a bug where the kpoints fro castep_bin can be incompatible with the band structure calculation
aiida_castep.common module#
Store common stuff
Module contents#
Top level module