All notable changes to this project after version 1.0.1 will be documented in this file.
Changed - Bugfix to handle NaN values in parsed entries.
Removed fermi_level and symmetries are removed from default misc quantities to avoid stalling relaxation jobs etc.
Fix to the DOSCAR parser to not fail when spin-orbit couplings have been enabled.
Fixes the convergence workchain so that a final relaxation is possible.
Fixes the convergence workchain lack of the structure not being exposed as an input.
Fixes the convergence workchain in cases where a plane wave cutoff was supplied, the plane wave convergence tests were still executed.
Fixes parsing of DOSCAR when the data for the partial density of states is not available.
Removed version pinning on postgresql install for GitHub Action tests.
metadata.description is now passed from the
VaspWorkChain to the
Possibilities to skip
INCARtag validation altogether.
Recommended plane wave cutoff and k-point grid is now set as an output on the
Changed - Bugfix in the check for electronic and ionic convergence for the run status.
Bugfix in the stream output of the
vasp_outputfile, which is now always printed without adding redirection to the executable.
Bugfix pertaining to the matching of
POTCARdata and hash upon. Fixes import and linking issues.
Bugfix for the passing of selective dynamics.
Parser has been re-factored.
Pinned AiiDA to latest available version on PyPI for the CI.
- A new dedicated parameter namespace
incar override namespace that is to be used when utilizing the existing workchain stack to supply
INCAR tags directly (needs to be valid).
Possibility to control selective dynamics with the
Added possibility to parse magnetization.
Added framework to parse errors and warnings (notifications) from VASP.
Nightly test runs against AiiDA core develop.
Symbols are properly attached to
- Updated dependencies, in particular
parsevasp to enable additional parsing of streams, selective dynamics and magnetization.
Renamed override parameter namespace from
Fixed warnings related to missing context on file open etc.
We now instead use a positive match when copying files from the restart folder so that only the required files are copying. This removes possible failures related to the restarted job failing while the parser believes the vasprun.xml etc. is okey (but in reality is from the previous run).
Fixed missing yaml files.
We do not allow the install of AiiDA core 1.4.0 and 1.4.1 due to a bug that caused
POTCARto be present in the repository.
This is to be consider the first production release. Backwards compatibility is broken.
This is a major rewrite to be compatible with AiiDA core beta release. Backwards compatibility is broken.
vasp.base workchain which transparently calls through to the ‘vasp.vasp’ calculation and restarts if appropriate.
restarting conditions are minimal yet (only submission failed will trigger a retry)
vasp.relaxworkchain which specializes in structure relaxation and optionally iterates until the structure converges.
‘vasp.calc.immigrant’ added in order to support VASP import Aiida-external jobs.
- PotcarData.get_potcars_from_structure() now returns an entry for each
kind.name in the structure, not one per
PotcarData.get_potcars_dict() no longer fails if there is more than one PotcarData with the same full name in the family
Minor changes in parser.
Changed - fixed POSCAR writing (was writing ‘direct’ followed by cartesian coordinates)
Removed - pruned outdated parts of documentation
[v0.2.2] - 2018-03-15¶
Changed - missing requirement added
PyPI description and keywords updated
[v0.2.1] - 2018-03-12¶
Added - Allow Structures which do not have sites of same element grouped
Allow using different potentials for atoms of same element in a structure
settingsinput now accepts
poscar_precisionkey to set maximum precision for coordinates in POSCAR
This can be indicated in the structure by adding sites with same
io.poscar.PoscarIo, POSCAR writer replacing pymatgen one, to be replaced by parsevasp.
Changed - Use always the same order for species in POSCAR and POTCAR - POSCAR float precision default changed to 10 decimal places
[v0.2.0] - 2018-03-07¶
data.potcar.PotcarFileData, replacement for PawData
PotcarDatais shareable, holds no licenced data
PotcarFileDataholds the licenced POTCAR file
io.potcar.PotcarIo, handle conversion between File and DB representation of POTCAR information
io.potcar.MultiPotcarIo, handle concatenation and splitting of POTCAR files containing multiple potentials
verdi data vasp-potcar, CLI for importing and exporting POTCAR files
uploadfamily, loads a set of POTCAR files into the db
exportfamily, creates a compressed archive of POTCAR files in a family
listfamilies, list existing POTCAR families
io.outcar.OutcarParser, parses some information from OUTCAR file
settings:ParameterDataadditional settings that are not passed to VASP but to parsers etc
calcs.VaspCalculation and descendants
parses OUTCAR too (or tries to)
parser_optionsthat can be given in the
settingsinput in a
LegacyPawDatacan not be stored or changed (read-only)
PawData is deprecated and has been renamed
LegacyPawData, it can be used to read
PawData database objects.