aiida-vasp/parsevasp issues and pull requests

#153 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 3 months ago

#152 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 3 months ago

#151 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 4 months ago

#150 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 4 months ago

#148 - Migration to ruff, and some updates

Pull Request - State: closed - Opened by atztogo 4 months ago - 2 comments

#147 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 5 months ago

#146 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 5 months ago

#145 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 6 months ago

#144 - [pre-commit.ci] pre-commit autoupdate

Pull Request - State: closed - Opened by pre-commit-ci[bot] 7 months ago

#143 - Should emit exception when putting numpy N-d array (N>0) to a scalar element of numpy array.

Issue - State: open - Opened by atztogo 7 months ago

#142 - Add EFG parser

Issue - State: open - Opened by JPchico 8 months ago

#141 - Add ZBRENT error to stream

Pull Request - State: closed - Opened by atztogo 12 months ago - 3 comments

#140 - V3.2.1 into develop

Pull Request - State: closed - Opened by espenfl over 1 year ago - 1 comment

#139 - Release/v3.2.1

Pull Request - State: closed - Opened by espenfl over 1 year ago - 1 comment

#138 - Added more info regaring the use of pymatgen parsing of POTCAR

Pull Request - State: closed - Opened by espenfl over 1 year ago - 1 comment

#137 - Moved GitHub actions to Node 16 deps

Pull Request - State: closed - Opened by espenfl over 1 year ago - 1 comment

#136 - Master back into develop after v3.2.0 release

Pull Request - State: closed - Opened by espenfl over 1 year ago - 1 comment

#135 - Including Python 3.11 in CI

Pull Request - State: closed - Opened by espenfl over 1 year ago - 1 comment

#134 - Release/v3.2.0

Pull Request - State: closed - Opened by espenfl over 1 year ago - 2 comments

#133 - Removed future dep and aiida core pylint dep pinning

Pull Request - State: closed - Opened by espenfl over 1 year ago - 1 comment

#132 - 125 potcar metada is not parsed

Pull Request - State: closed - Opened by JPchico over 1 year ago - 8 comments

#131 - Updated contact info

Pull Request - State: closed - Opened by espenfl over 1 year ago - 1 comment

#130 - Removed version helper script

Pull Request - State: closed - Opened by espenfl over 1 year ago - 1 comment

#129 - Moved to toml description

Pull Request - State: closed - Opened by espenfl over 1 year ago - 2 comments

#128 - Deprecation warning

Issue - State: closed - Opened by espenfl over 1 year ago - 1 comment

#127 - Dependency

Issue - State: closed - Opened by espenfl over 1 year ago - 1 comment

#126 - Fix old future reference

Issue - State: closed - Opened by espenfl over 1 year ago - 1 comment

#125 - POTCAR metadata is not parsed

Issue - State: closed - Opened by JPchico over 1 year ago

#124 - Tentative fix to run pre-commit via tox on python 3.10 venv

Pull Request - State: closed - Opened by atztogo over 1 year ago - 2 comments

#123 - Pylint version is old for pre-commit with python3.11

Issue - State: closed - Opened by atztogo over 1 year ago - 2 comments

#122 - Added a check for VASP start and fixed quote consistency

Pull Request - State: closed - Opened by espenfl over 1 year ago - 9 comments

#121 - Update incar.py

Pull Request - State: closed - Opened by zhubonan almost 2 years ago

#120 - DFPT OUTCAR is not parsed properly

Issue - State: open - Opened by atztogo about 2 years ago

#119 - Failing parsing OUTCAR of VASP 6.3.1 NBANDS

Issue - State: open - Opened by atztogo about 2 years ago - 2 comments

#118 - doscar.py reads the pdos incorrectly

Pull Request - State: closed - Opened by adair-nicolson about 2 years ago - 6 comments

#117 - How to convert a poscar instance to an aiida StrutcureData ?

Issue - State: open - Opened by sylviancadars over 2 years ago - 6 comments

#116 - Add generalized regular grid (Reciprocal mode)

Pull Request - State: closed - Opened by atztogo over 2 years ago - 4 comments

#115 - Merge/master

Pull Request - State: closed - Opened by espenfl over 2 years ago - 1 comment

#114 - Release/v3.1.0

Pull Request - State: closed - Opened by espenfl over 2 years ago - 1 comment

#113 - Removed pre-commit dep from aiida-core

Pull Request - State: closed - Opened by espenfl over 2 years ago - 1 comment

#112 - Release/v3.1.0

Pull Request - State: closed - Opened by espenfl over 2 years ago

#111 - Added band occupation to stream handler, nbands to run_status, removed six

Pull Request - State: closed - Opened by espenfl over 2 years ago - 1 comment

#110 - Release `v3.0.0`

Pull Request - State: closed - Opened by espenfl over 2 years ago - 1 comment

#109 - Added pre-commit under tox and fixed linting

Pull Request - State: closed - Opened by espenfl over 2 years ago - 1 comment

#108 - Added fixes needed to be compatible with AiiDA v2

Pull Request - State: closed - Opened by espenfl over 2 years ago - 1 comment

#107 - Added bugfixes to make sure GW vasprun can be read and added test

Pull Request - State: closed - Opened by espenfl over 2 years ago - 1 comment

#106 - Fixed docstring for the status when getting the energies

Pull Request - State: closed - Opened by espenfl over 2 years ago - 1 comment

#105 - Add VTST tags to the INCAR parser

Issue - State: open - Opened by espenfl over 2 years ago

#104 - Fix logging

Pull Request - State: closed - Opened by zhubonan almost 3 years ago - 2 comments

#103 - ipython issue

Issue - State: closed - Opened by atztogo almost 3 years ago - 6 comments

#102 - Removed entry for now removed logger in docstring

Pull Request - State: closed - Opened by espenfl almost 3 years ago - 2 comments

#101 - Setup pre-commit

Pull Request - State: closed - Opened by atztogo almost 3 years ago - 10 comments

#100 - Fixed class definitions

Pull Request - State: closed - Opened by espenfl almost 3 years ago - 3 comments

#99 - Replaced bands data container names with eigenvalues

Pull Request - State: closed - Opened by espenfl almost 3 years ago - 1 comment

#98 - Fix pDOS mapping in parsing DOSCAR

Pull Request - State: closed - Opened by lan496 almost 3 years ago - 2 comments

#97 - Fixed consistency between vasprun and EIGENVAL parser

Pull Request - State: closed - Opened by espenfl almost 3 years ago - 1 comment

#96 - Conflicted number of lines to map from DOSCAR to dtype

Issue - State: closed - Opened by lan496 almost 3 years ago - 2 comments

#95 - Add error message for incomplete OUTCAR

Pull Request - State: closed - Opened by lan496 almost 3 years ago - 1 comment

#94 - UnboundLocalError at parsing OUTCAR from crashed calculation

Issue - State: closed - Opened by lan496 almost 3 years ago

#93 - Updated docstrings

Pull Request - State: closed - Opened by espenfl about 3 years ago - 1 comment

#92 - Removed symmetry entries for OUTCAR parser and fixed CHGCAR test data

Pull Request - State: closed - Opened by espenfl about 3 years ago - 1 comment

#91 - N/A in OUTCAR

Issue - State: closed - Opened by atztogo about 3 years ago - 2 comments

#90 - Added CHGCAR parser and tests

Pull Request - State: closed - Opened by espenfl about 3 years ago - 1 comment

#89 - Fixed tetra is None if not found

Pull Request - State: closed - Opened by espenfl about 3 years ago - 1 comment

#88 - Fixed split of system for EIGENVAL and tests

Pull Request - State: closed - Opened by espenfl about 3 years ago - 1 comment

#87 - Added test for metadata for DOSCAR parser

Pull Request - State: closed - Opened by espenfl about 3 years ago

#86 - Fixed splitting of comments in DOSCAR parser

Pull Request - State: closed - Opened by espenfl about 3 years ago - 1 comment

#85 - Added file handlers to write, adapted tests and generalized

Pull Request - State: closed - Opened by espenfl about 3 years ago - 1 comment

#84 - Update write to accept handlers

Issue - State: closed - Opened by espenfl about 3 years ago

#83 - Options for non mandetory quantities

Issue - State: open - Opened by espenfl about 3 years ago

#82 - Added Python 3.9.x to the tests

Pull Request - State: closed - Opened by espenfl about 3 years ago - 1 comment

#81 - Cleaned docstrings

Pull Request - State: closed - Opened by espenfl about 3 years ago - 1 comment

#80 - Remove symmetries

Issue - State: open - Opened by espenfl about 3 years ago - 2 comments

#79 - Added stats, status, EIGENVAL and DOSCAR parser from AiiDA-VASP and a few tests

Pull Request - State: closed - Opened by espenfl about 3 years ago - 1 comment

#78 - Enrich OUTCAR, add EIGENVAL and DOSCAR parser

Issue - State: closed - Opened by espenfl about 3 years ago - 5 comments

#77 - Add support for BSE

Issue - State: open - Opened by espenfl about 3 years ago

#76 - Add support for GW calculations.

Issue - State: open - Opened by espenfl about 3 years ago

#75 - Update poscar.py

Pull Request - State: closed - Opened by IlyaFed over 3 years ago - 2 comments

#74 - bug-fix release to include the VASP6 timiming fix

Issue - State: open - Opened by zhubonan over 3 years ago - 1 comment

#73 - Convert to file handlers

Issue - State: open - Opened by espenfl over 3 years ago

#72 - noncollinear spin dos not supported

Issue - State: open - Opened by zhubonan over 3 years ago - 1 comment

#71 - Fix timiming/memory lines being be N/A in VASP

Pull Request - State: closed - Opened by zhubonan almost 4 years ago - 3 comments

#70 - Remove exits and use exceptions instead

Issue - State: open - Opened by espenfl almost 4 years ago

#69 - Removed link to error messages between Incar and IncarItem

Pull Request - State: closed - Opened by espenfl almost 4 years ago - 2 comments