pyiron/pyiron_atomistics issues and pull requests

#1151 - Only structuretoolkit depends on pymatgen not pyiron_atomistics

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

#1150 - How to turn off an automatically generated "fix" when using .calc_vcsgc() command

Issue - State: open - Opened by lfzhu-phys over 1 year ago - 6 comments

#1149 - Structure toolkit update 0.0.9

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

#1148 - Bump pandas from 2.0.3 to 2.1.0

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

#1147 - Bump pymatgen from 2023.8.10 to 2023.9.2

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

#1146 - Fix selective dynamics for LAMMPS

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

#1145 - Bump mp-api from 0.34.3 to 0.35.1

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

#1144 - Can `open` ever return, like, multiple files?

Issue - State: closed - Opened by liamhuber over 1 year ago - 2 comments
Labels: help wanted

#1143 - Refactor lammps output parser

Pull Request - State: closed - Opened by liamhuber over 1 year ago - 1 comment
Labels: integration, format_black

#1142 - get_structure test currently disabled due to legacy data set

Issue - State: open - Opened by niklassiemer over 1 year ago

#1141 - Update base 0.6.4

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

#1140 - Selective dynamics for LAMMPS seem to be broken

Issue - State: closed - Opened by jan-janssen over 1 year ago - 2 comments
Labels: bug

#1139 - Use HasHDF in various Vasp objects

Pull Request - State: open - Opened by pmrv over 1 year ago - 2 comments
Labels: enhancement, stale

#1138 - Bump mp-api from 0.33.3 to 0.34.3

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

#1137 - Bump scipy from 1.11.1 to 1.11.2

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

#1136 - Accelerate import by only loading mendeleev and pymatgen when needed

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

#1135 - Use atomistics package - alternative implementation

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

#1134 - Remove pyiron_atomistics.atomistics to minimize confusion

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

#1133 - Use Atomistics package

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

#1132 - Lammps drop 2016

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

#1131 - Refactor the VASP collect_output() parser

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

#1130 - Refactor the lammps collect_output() parser

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

#1129 - Bump pymatgen from 2023.7.20 to 2023.8.10

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

#1128 - Bump structuretoolkit from 0.0.6 to 0.0.8

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 3 comments
Labels: dependencies

#1127 - Bump numpy from 1.24.3 to 1.25.2

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 3 comments
Labels: dependencies

#1126 - [minor] Refactor potential setter

Pull Request - State: closed - Opened by samwaseda over 1 year ago - 2 comments
Labels: integration

#1125 - Small fixes to Vasp.calc_minimize

Pull Request - State: closed - Opened by pmrv over 1 year ago - 1 comment
Labels: bug, enhancement, integration, format_black

#1124 - Bump structuretoolkit from 0.0.6 to 0.0.7

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 2 comments
Labels: dependencies

#1123 - Upgrade the aimsgb structure factory

Pull Request - State: open - Opened by usaikia over 1 year ago - 7 comments

#1122 - VASP parser and non uniform arrays are not working with latest python version

Issue - State: closed - Opened by ahmedabdelkawy over 1 year ago - 6 comments

#1121 - Murnaghan: Round children names

Pull Request - State: open - Opened by pmrv over 1 year ago - 9 comments
Labels: bug, enhancement, integration

#1120 - Supply default, in case of loading old murnaghans

Pull Request - State: closed - Opened by pmrv over 1 year ago - 1 comment
Labels: bug

#1119 - Update structuretoolkit to 0.0.7

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

#1118 - Use the conversion from pymatgen to ase defined in structure toolkit

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

#1117 - Bump pymatgen from 2023.7.17 to 2023.7.20

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

#1116 - Bump structuretoolkit from 0.0.5 to 0.0.6

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 5 comments
Labels: dependencies

#1115 - Bump pymatgen from 2023.6.28 to 2023.7.17

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 4 comments
Labels: dependencies

#1114 - Update to pyiron_base-0.6.3

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

#1113 - Bump pymatgen from 2023.6.28 to 2023.7.14

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 3 comments
Labels: dependencies

#1112 - Handle KeyError in getattr

Pull Request - State: closed - Opened by pmrv over 1 year ago - 1 comment
Labels: bug, integration

#1111 - Update pyiron_base to 0.6.2

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

#1110 - Bump matplotlib from 3.7.1 to 3.7.2

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

#1109 - Bump numpy from 1.24.3 to 1.25.1

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 3 comments
Labels: dependencies

#1108 - Revert "flux calculator support for VASP"

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

#1107 - Lammps: Add method to save per atom kinetic energy

Pull Request - State: closed - Opened by pmrv over 1 year ago - 4 comments
Labels: enhancement, integration, format_black

#1106 - Allow some Murnaghan children to fail

Pull Request - State: closed - Opened by pmrv over 1 year ago - 3 comments
Labels: enhancement, integration, format_black

#1105 - Remove SSA which is not used and not maintained

Pull Request - State: closed - Opened by samwaseda over 1 year ago - 3 comments

#1104 - Separate `get_structure_group` to fix SxExtOpt bug when `selective_dynamics` is on

Pull Request - State: closed - Opened by samwaseda over 1 year ago - 2 comments
Labels: bug, integration, format_black

#1103 - Overwirte the SPINX input file by pyiron

Issue - State: closed - Opened by CharlesChenME over 1 year ago - 6 comments
Labels: bug

#1102 - Output the kinetic energy of each atom from LAMMPS calculations using pyiron

Issue - State: closed - Opened by lfzhu-phys over 1 year ago - 7 comments
Labels: enhancement

#1101 - LAMMPS job scripts require a date attached to them

Issue - State: open - Opened by ligerzero-ai over 1 year ago - 4 comments
Labels: bug

#1100 - PydanticImportError when importing pyiron version 0.5.0

Issue - State: closed - Opened by montinho54 over 1 year ago - 3 comments
Labels: bug

#1099 - Bump scikit-learn from 1.2.2 to 1.3.0

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

#1098 - Bump scipy from 1.11.0 to 1.11.1

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 2 comments
Labels: dependencies

#1097 - Bump pandas from 2.0.2 to 2.0.3

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

#1096 - Bump phonopy from 2.19.1 to 2.20.0

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

#1095 - Bump pymatgen from 2023.6.23 to 2023.6.28

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 2 comments
Labels: dependencies

#1094 - mp_api - pydantic again?

Issue - State: closed - Opened by jan-janssen over 1 year ago - 11 comments
Labels: bug

#1093 - Add pyxtal wrapper

Pull Request - State: closed - Opened by pmrv over 1 year ago - 12 comments
Labels: enhancement, dependencies, format_black

#1092 - Bump pymatgen from 2023.5.31 to 2023.6.23

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

#1091 - Bump h5py from 3.8.0 to 3.9.0

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

#1090 - Bump scipy from 1.10.1 to 1.11.0

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

#1089 - Derive from HasStructure

Pull Request - State: closed - Opened by pmrv over 1 year ago - 1 comment
Labels: enhancement, stale

#1088 - Allow to plot not converged Murnaghans

Pull Request - State: closed - Opened by pmrv over 1 year ago - 1 comment
Labels: enhancement, integration

#1087 - Bump numpy from 1.24.3 to 1.25.0

Pull Request - State: closed - Opened by dependabot[bot] over 1 year ago - 2 comments
Labels: dependencies, integration

#1086 - Fix SPHInX integration tests

Pull Request - State: closed - Opened by samwaseda over 1 year ago - 1 comment
Labels: integration

#1085 - Integration tests are failing

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

#1084 - Sorry. But, the problem in #1048 was not solved. Should I reinstall pyiron in the "cmti001.bc.rzg.mpg.de"? How does it work?

Issue - State: closed - Opened by RhettZhou over 1 year ago - 2 comments
Labels: bug

GitHub / pyiron/pyiron_atomistics issues and pull requests