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Issues list

[Enhancement] Update incar_parameters.json file under io.vasp feature request Request for a new feature io Input/output functionality vasp Vienna Ab initio Simulation Package
#4042 opened Sep 5, 2024 by DanielYang59
Bugfix for Vasprun reading with POTCAR for chemical shift calculations fix Bug fix PRs io Input/output functionality vasp Vienna Ab initio Simulation Package
#3204 opened Aug 2, 2023 by MichaelWolloch Loading…
Re-add support for the Mueller kpoint scheme feature request Request for a new feature io Input/output functionality
#2979 opened May 8, 2023 by Andrew-S-Rosen
1
Support Molecule.from_str(SMILES) without openbabel enhancement A new feature or improvement to an existing one io Input/output functionality molecules Molecule stuff
#3163 opened Jul 18, 2023 by janosh
1
Q-Chem initial_hessian handling enhancement A new feature or improvement to an existing one io Input/output functionality molecules Molecule stuff
#3346 opened Sep 21, 2023 by samblau • Draft
1
[WIP] Add I/O interface with Metalwalls feature PRs with new features, not enhancements to existing features io Input/output functionality needs testing PRs that are not ready to merge due to lacking tests
#3193 opened Jul 29, 2023 by chiang-yuan • Draft
37 of 60 tasks
2
Symmetry Reduction in pymatgen.io.vasp.optics enhancement A new feature or improvement to an existing one io Input/output functionality performance Some functionality is too slow or regressed
#2988 opened May 14, 2023 by kavanase
4
[Bug]: converged_ionic does not account for stopped calculation bug io Input/output functionality needs discussion Needs discussion to agree on actionable next steps vasp Vienna Ab initio Simulation Package
#3341 opened Sep 19, 2023 by R1j1t
2 of 4 tasks
4
Parsing error in vasprun.xml using Outcar method (Vasp 6) io Input/output functionality stale Abandoned or conflicting PRs and outdated issues vasp Vienna Ab initio Simulation Package
#2259 opened Oct 12, 2021 by pjf295
5
Bug fix: change CifWriter to save only the element symbol, and not the entire species string fix Bug fix PRs io Input/output functionality needs testing PRs that are not ready to merge due to lacking tests
#3071 opened Jun 15, 2023 by kamronald Loading…
4 tasks
6
Bug with structure read from cif file bug io Input/output functionality
#3373 opened Oct 4, 2023 by epatyukova
9
Add support for vaspout.h5, improvements to potcar handling feature PRs with new features, not enhancements to existing features io Input/output functionality vasp Vienna Ab initio Simulation Package
#3680 opened Mar 9, 2024 by esoteric-ephemera • Draft
10
WIP: Adding support for reading vaspwave.h5 in Wavecar and Chgcar class enhancement A new feature or improvement to an existing one io Input/output functionality vasp Vienna Ab initio Simulation Package
#3768 opened Apr 18, 2024 by Shibu778 Loading…
4 tasks done
11
Add support for parsing orbital moments from OUTCAR enhancement A new feature or improvement to an existing one io Input/output functionality vasp Vienna Ab initio Simulation Package
#3463 opened Nov 9, 2023 by oashour Loading…
4 tasks done
12
ProTip! Updated in the last three days: updated:>2025-01-06.