Skip to content

Issues: materialsproject/pymatgen

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

180 Open 1,178 Closed
180 Open 1,178 Closed
Author
Filter by author
Loading
Label
Filter by label
Loading
Use alt + click/return to exclude labels
or ⇧ + click/return for logical OR
Projects
Filter by project
Loading
Milestones
Filter by milestone
Loading
Assignee
Filter by who’s assigned
Sort
Sort by
Newest Oldest Most commented Least commented Recently updated Least recently updated Best match
Most reactions
👍 👎 😄 🎉 😕 ❤️ 🚀 👀

Issues list

Structure.merge_sites fails when selective_dynamics is property present bug
#4197 opened Nov 25, 2024 by yantar92
1
1
Poscar.get_str() cartesian vs direct coords bug
#4188 opened Nov 21, 2024 by Mikluki
1
CP2K input set creation (error with basis set/potential finding for given structure) bug
#4186 opened Nov 20, 2024 by msiron-entalpic
1
Timeout in MagneticStructureEnumerator (and EnumlibAdaptor) does not work bug
#4185 opened Nov 20, 2024 by fraricci
Default values replace the custom input ones in MagneticStructureEnumerator
#4184 opened Nov 19, 2024 by fraricci
What's the correct way to use the MAGMOM's value when using MP API data?
#4173 opened Nov 15, 2024 by hongyi-zhao
10 tests error out because they fail to find some files bug
#4172 opened Nov 14, 2024 by yurivict
1
[BUG] Missing () in electronic_structure.boltztrap.BoltztrapAnalyzer.get_extreme.is_isotropic
#4165 opened Nov 11, 2024 by DanielYang59
A few functions use unrounded float as dict keys
#4162 opened Nov 10, 2024 by DanielYang59
coordination_geometry int64 indices breaks on 32-bit systems bug
#4161 opened Nov 9, 2024 by drew-parsons
1
4
tests use equality to compare floating point numbers
#4158 opened Nov 8, 2024 by drew-parsons
1
1
Monthly issue metrics report
#4149 opened Nov 1, 2024 by github-actions bot
Add CUDA functionality to parse_lammps_dumps to allow for NVIDIA GPU support when analyzing large dump files. enhancement A new feature or improvement to an existing one
#4125 opened Oct 19, 2024 by kimiaGF
Glob logic with bader_analysis_from_path is error-prone bug
#4089 opened Oct 1, 2024 by Andrew-S-Rosen
Monthly issue metrics report
#4088 opened Oct 1, 2024 by github-actions bot
pymatgen fails to load MPRester bug
#4077 opened Sep 23, 2024 by jjkas
6
More Flexible Vasprun Parsing enhancement A new feature or improvement to an existing one
#4075 opened Sep 20, 2024 by kavanase
Fix ruff PERF401 help wanted Help wanted linting Linting and quality assurance
#4064 opened Sep 13, 2024 by janosh
get_band_structure_from_vasp_multiple_branches bug
#4060 opened Sep 11, 2024 by Nokimann
1
1
[Docs] Automate docs generation and exclude HTML from main branch best practice Discussion/changes of best practices ci Continuous integration docs Documentation, examples, user guides
#4056 opened Sep 9, 2024 by DanielYang59
2 tasks
[BUG] Entire BoltztrapPlotter is broken bug data viz PRs and issues about pymatgen plotting functionality
#4045 opened Sep 6, 2024 by DanielYang59
Free energy correction enhancement A new feature or improvement to an existing one
#4043 opened Sep 5, 2024 by shyuep
@shyuep
[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
[Enhancement] Enable terminate_on_match for Outcar parser
#4041 opened Sep 5, 2024 by DanielYang59
1
[Doc/Dev] Off-by-one errors for line numbers in documentation source bug docs Documentation, examples, user guides needs investigation Needs further research to pinpoint cause of issue
#4038 opened Sep 4, 2024 by DanielYang59
1
ProTip! Type g p on any issue or pull request to go back to the pull request listing page.