pyiron/pyiron_atomistics issues and pull requests

#1051 - Bump phonopy from 2.19.0 to 2.19.1

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#1050 - Bump seekpath from 2.0.1 to 2.1.0

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#1049 - Bump mp-api from 0.33.2 to 0.33.3

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#1048 - Sorry. But, the problem was not solved. Should I reinstall pyiron in the "cmti001.bc.rzg.mpg.de"?

Issue - State: open - Opened by RhettZhou over 1 year ago - 16 comments

#1047 - clean up job class dict

Pull Request - State: closed - Opened by jan-janssen over 1 year ago - 1 comment
Labels: format_black

#1046 - update structuretoolkit to 0.0.3

Pull Request - State: closed - Opened by jan-janssen over 1 year ago - 1 comment
Labels: format_black

#1045 - Bug fix for structure toolkit interface

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

#1044 - Update to pyiron_base-0.5.38

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

#1043 - Bump phonopy from 2.18.0 to 2.19.0

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#1042 - Bump mp-api from 0.33.1 to 0.33.2

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#1041 - Bump pymatgen from 2023.3.23 to 2023.5.10

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 1 comment
Labels: dependencies

#1040 - fix quasiharmonic job

Pull Request - State: closed - Opened by jan-janssen almost 2 years ago - 5 comments

#1039 - QuasiHarmonicJob is broken

Issue - State: closed - Opened by jan-janssen almost 2 years ago
Labels: bug

#1038 - readthedocs is broken again

Issue - State: open - Opened by pmrv almost 2 years ago - 2 comments
Labels: documentation

#1037 - Just use ase

Pull Request - State: closed - Opened by liamhuber almost 2 years ago - 5 comments
Labels: stale

#1036 - Pickle atoms

Pull Request - State: closed - Opened by liamhuber almost 2 years ago - 15 comments
Labels: integration, format_black

#1035 - import pyiron issue

Issue - State: closed - Opened by jhung12 almost 2 years ago - 4 comments
Labels: bug

#1034 - pyiron cannot catch job status after job is submitted

Issue - State: open - Opened by changwon123 almost 2 years ago - 1 comment
Labels: bug

#1033 - Bump mp-api from 0.32.1 to 0.33.1

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 1 comment
Labels: dependencies

#1032 - Bump pint from 0.20.1 to 0.21

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 1 comment
Labels: dependencies

#1031 - Update structuretoolkit to 0.0.2

Pull Request - State: closed - Opened by jan-janssen almost 2 years ago - 1 comment

#1030 - Add an error message indicating SPHInX is not installed

Pull Request - State: closed - Opened by samwaseda almost 2 years ago - 9 comments
Labels: stale, format_black

#1029 - Bump pandas from 2.0.0 to 2.0.1

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 1 comment
Labels: dependencies

#1028 - Bump mp-api from 0.32.0 to 0.32.1

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 1 comment
Labels: dependencies

#1027 - Bump mendeleev from 0.13.0 to 0.13.1

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 1 comment
Labels: dependencies

#1026 - Make a proper unit conversion of bulk modulus in Murnaghan

Pull Request - State: closed - Opened by samwaseda almost 2 years ago - 8 comments
Labels: integration

#1025 - Murnaghan

Pull Request - State: closed - Opened by samwaseda almost 2 years ago - 1 comment

#1024 - pyscal version - ModuleNotFoundError: No module named 'pyscal'

Issue - State: closed - Opened by Mateus-M-Reis almost 2 years ago - 20 comments
Labels: bug

#1019 - Update to pyiron_base-0.5.37

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

#1018 - VASP: Parse the number of steps correctly from OUTCAR

Pull Request - State: closed - Opened by pmrv almost 2 years ago - 3 comments
Labels: bug, integration, format_black

#1017 - Bump mp-api from 0.31.1 to 0.32.0

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 1 comment
Labels: dependencies

#1016 - Bump numpy from 1.24.2 to 1.24.3

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago
Labels: dependencies

#1015 - Extend Murnaghan warning message

Issue - State: open - Opened by samwaseda almost 2 years ago
Labels: enhancement

#1014 - Input / Output murnaghan - possible unit confusion

Issue - State: closed - Opened by fkoermann almost 2 years ago - 12 comments
Labels: enhancement, good first issue

#1013 - Potentials with no Config and no Filename - should they be supported

Issue - State: open - Opened by samwaseda almost 2 years ago - 3 comments
Labels: bug

#1012 - More eam inits

Pull Request - State: closed - Opened by liamhuber almost 2 years ago - 4 comments
Labels: stale

#1011 - Instructions for the most lightweight pyiron-install for atomistics.

Issue - State: closed - Opened by ligerzero-ai about 2 years ago - 4 comments
Labels: documentation

#1010 - 2D array for the output of "get_spatial_orbital_resolved_dos"?

Issue - State: closed - Opened by RhettZhou about 2 years ago - 1 comment

#1009 - Base update

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

#1008 - Make potential algebraic

Pull Request - State: closed - Opened by samwaseda almost 2 years ago - 10 comments
Labels: enhancement, format_black

#1007 - Evaluate pub_lst only if length > 0

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

#1006 - Bump mp-api from 0.31.0 to 0.31.1

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 1 comment
Labels: dependencies

#1005 - Bump mendeleev from 0.12.1 to 0.13.0

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago
Labels: dependencies

#1004 - How does pyiron know the enumeration of the species?

Issue - State: closed - Opened by samwaseda almost 2 years ago - 5 comments
Labels: code_smell

#1002 - Spin constraints should be supported in pyiron syntax for vasp

Issue - State: open - Opened by ligerzero-ai almost 2 years ago - 5 comments
Labels: enhancement

#1001 - plotting LOCPOT from vasp calculation

Issue - State: closed - Opened by jyang2009 almost 2 years ago - 7 comments
Labels: question

#1000 - Reporting a vulnerability

Issue - State: closed - Opened by igibek almost 2 years ago - 1 comment

#999 - Bump mp-api from 0.30.11 to 0.31.0

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago
Labels: dependencies

#998 - Remove aimsgb from dependencies

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

#997 - Ideas for `pr.create.potential`

Issue - State: closed - Opened by samwaseda almost 2 years ago - 9 comments
Labels: enhancement

#996 - Update base to pyiron_base-0.5.35

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

#995 - Bump phonopy from 2.17.2 to 2.18.0

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago
Labels: dependencies

#994 - Use Structuretoolkit

Pull Request - State: closed - Opened by jan-janssen almost 2 years ago - 10 comments

#993 - Bump pyiron-base from 0.5.33 to 0.5.34

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago
Labels: dependencies

#992 - Bump pymatgen from 2023.3.10 to 2023.3.23

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 1 comment
Labels: dependencies

#991 - Bump mp-api from 0.30.10 to 0.30.11

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago
Labels: dependencies

#990 - [minor] make correct order of entries for symmetry

Pull Request - State: closed - Opened by samwaseda almost 2 years ago - 1 comment
Labels: bug, format_black

#989 - Revert "Removes implicit assumption of sorting from potcar gen"

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

#988 - VASP POTCAR POSCAR sorting is inconsistent

Issue - State: open - Opened by Leimeroth almost 2 years ago - 8 comments
Labels: bug

#987 - Bump pymatgen from 2023.2.28 to 2023.3.10

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 1 comment
Labels: dependencies

#986 - Bump scikit-learn from 1.2.1 to 1.2.2

Pull Request - State: closed - Opened by dependabot[bot] almost 2 years ago - 1 comment
Labels: dependencies

#985 - replace `_output_parser` by `output`

Pull Request - State: closed - Opened by samwaseda almost 2 years ago
Labels: integration

#984 - Use `set_array` instead of setting `structure.arrays` directly & change position reading in `from_hdf` when scaled positions are to be read

Pull Request - State: closed - Opened by samwaseda almost 2 years ago - 1 comment
Labels: integration, format_black

GitHub / pyiron/pyiron_atomistics issues and pull requests