pyiron/pyiron_atomistics issues and pull requests

#1252 - Bump pyiron_base from 0.6.11 to 0.6.12

Pull Request - State: closed - Opened by pmrv about 1 year ago
Labels: dependencies

#1251 - Merge main into ahmed's branch

Pull Request - State: closed - Opened by skatnagallu about 1 year ago

#1250 - Spx add tests

Pull Request - State: closed - Opened by skatnagallu about 1 year ago

#1249 - Add AtomisticsMaintenance

Pull Request - State: closed - Opened by pmrv about 1 year ago - 4 comments
Labels: bug, format_black

#1248 - Fix init - to report the correct version

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

#1247 - would be nice if pyiron can parse a failed lammps job

Issue - State: open - Opened by jyang2009 about 1 year ago - 5 comments
Labels: enhancement

#1246 - Bump mp-api from 0.39.0 to 0.39.1

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

#1245 - Bump phonopy from 2.20.0 to 2.21.0

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

#1244 - fix release script

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

#1243 - add matplotlib to conda pypi conversion

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

#1242 - Switch from setup.py to pyproject.toml

Pull Request - State: closed - Opened by jan-janssen about 1 year ago - 3 comments

#1241 - Test older version of matplotlib

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

#1240 - Test Lower bounds

Pull Request - State: closed - Opened by jan-janssen about 1 year ago - 3 comments

#1239 - Use coveralls action

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

#1238 - update pyiron_base

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

#1237 - Add gpaw as dependency for integration tests

Pull Request - State: closed - Opened by jan-janssen about 1 year ago - 1 comment
Labels: integration

#1236 - merge main

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

#1235 - Update structuretoolkit, atomistics and pylammpsmpi

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

#1234 - specify mininmum dimension for output values

Pull Request - State: closed - Opened by samwaseda about 1 year ago - 1 comment
Labels: format_black

#1233 - pr.import_from_path is not correctly importing vasp job

Issue - State: closed - Opened by jyang2009 about 1 year ago - 7 comments
Labels: bug

#1232 - [Pre-bug/Awareness] Vasp changed POSCAR, added "/" after species specification

Issue - State: open - Opened by ligerzero-ai about 1 year ago - 1 comment
Labels: bug

#1231 - [minor] Use more solid condition for a more stable parsing

Pull Request - State: closed - Opened by samwaseda about 1 year ago - 1 comment

#1230 - make a file for sphinx parsers

Pull Request - State: closed - Opened by samwaseda about 1 year ago - 1 comment
Labels: enhancement

#1229 - Return dictionary for SPHInX log parser to be a full parser

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

#1228 - Return dictionary for SPHInX log parser to be a full parser

Pull Request - State: closed - Opened by samwaseda about 1 year ago

#1227 - Make generic energy_pot of Vasp configurable

Pull Request - State: closed - Opened by pmrv about 1 year ago - 10 comments
Labels: bug, enhancement

#1226 - Vasprun parser doesn't parse everything that is intended

Issue - State: open - Opened by pmrv about 1 year ago
Labels: bug

#1225 - [minor] Set `cwd` to `None` by default

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

#1224 - Parser for waves.sxb files from SPHInX

Pull Request - State: closed - Opened by skatnagallu about 1 year ago - 10 comments
Labels: enhancement, format_black

#1223 - SPHInX: Separate other output parsers

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

#1222 - Spx log parser

Pull Request - State: closed - Opened by samwaseda about 1 year ago - 11 comments
Labels: enhancement, integration, format_black

#1221 - Bump structuretoolkit from 0.0.12 to 0.0.14

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

#1220 - Bump atomistics from 0.1.3 to 0.1.7

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

#1219 - Bump mp-api from 0.37.5 to 0.39.0

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

#1218 - Give installation warning when no library potential found

Pull Request - State: open - Opened by samwaseda about 1 year ago - 2 comments
Labels: code_smell

#1217 - Update atomistics to 0.1.3

Pull Request - State: closed - Opened by jan-janssen about 1 year ago - 3 comments

#1216 - Bump scipy from 1.11.3 to 1.11.4

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

#1215 - Bump matplotlib from 3.8.1 to 3.8.2

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

#1214 - Update pyiron_base to 0.6.9

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

#1213 - Update atomistics and structuretoolkit

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

#1212 - Update interactive.py

Pull Request - State: closed - Opened by samwaseda about 1 year ago - 1 comment
Labels: enhancement

#1211 - use trusted publisher action

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

#1210 - Patch emmet missing custodian

Pull Request - State: closed - Opened by mbruns91 about 1 year ago - 2 comments
Labels: format_black

#1209 - sphinx eigenvalues parser fix

Pull Request - State: open - Opened by ahmedabdelkawy about 1 year ago

#1208 - sphinx eigenvalue parser problem fix (again)

Issue - State: open - Opened by ahmedabdelkawy about 1 year ago - 2 comments
Labels: bug

#1207 - [conda package] `emmet` cannot find `custodian` when `pyiron_atomistics` is imported

Issue - State: closed - Opened by mbruns91 about 1 year ago - 8 comments
Labels: bug

#1206 - merge last commits

Pull Request - State: closed - Opened by ahmedabdelkawy about 1 year ago

#1205 - merge main commits

Pull Request - State: closed - Opened by srmnitc about 1 year ago - 1 comment

#1204 - Bump numpy from 1.26.0 to 1.26.2

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

#1203 - Bump pandas from 2.1.2 to 2.1.3

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

#1202 - No JTH potential for Si

Issue - State: open - Opened by samwaseda over 1 year ago - 27 comments
Labels: bug

#1200 - Spare a poor phd student from the horrible numpy ragged array problem

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

#1199 - Bump matplotlib from 3.8.0 to 3.8.1

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

#1198 - Bump pandas from 2.1.1 to 2.1.2

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

#1197 - Bump scikit-learn from 1.3.1 to 1.3.2

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

#1196 - Correctly scale output from phonopy jobs in QuasiHarmonic

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

#1195 - Calphy: Set npt input flag

Pull Request - State: closed - Opened by pmrv over 1 year ago - 2 comments
Labels: bug

#1194 - error in Calphy: NameError: name 'Calculation' is not defined

Issue - State: closed - Opened by lfzhu-phys over 1 year ago - 24 comments

#1193 - Inconsistent Free Energy Calculation with D3 Correction in pyiron HDF5 Files

Issue - State: open - Opened by yuyuanjingxuan over 1 year ago - 2 comments
Labels: bug

#1192 - Update the temperature reading in outcar.py

Pull Request - State: closed - Opened by jyang2009 over 1 year ago - 5 comments
Labels: format_black

#1191 - Always use periodic_table.csv file embedded in the repo

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

#1190 - Update pyiron_base to 0.6.8

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

#1189 - Bump h5py from 3.9.0 to 3.10.0

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

#1188 - Bump mp-api from 0.37.3 to 0.37.5

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

#1187 - Bump numpy from 1.26.0 to 1.26.1

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

#1186 - Update the sphinx potential tests

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

#1185 - Depend on pyiron data

Pull Request - State: closed - Opened by liamhuber over 1 year ago - 13 comments

#1184 - Atomistics causing downstream tests to fail because periodic table can't be found

Issue - State: closed - Opened by liamhuber over 1 year ago - 7 comments

#1183 - Bump mp-api from 0.37.2 to 0.37.3

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

#1182 - Trouble with mp-api in our dependencies

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

#1181 - Update pyiron_base to 0.6.7

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

#1180 - Update atomistics to 0.0.6

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

#1179 - versioneer update to 0.29

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

#1178 - Bump scipy from 1.11.2 to 1.11.3

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

#1177 - Bump mp-api from 0.36.1 to 0.37.1

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

#1176 - vasp_6_4 ML parser - from @ahmedabdelkawy

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

#1175 - vasp_6_4 ML parser - sphinx eigenvalues parser

Pull Request - State: open - Opened by ahmedabdelkawy over 1 year ago - 1 comment
Labels: stale

#1174 - Why does the executable automatically change?

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

#1173 - Atomistics is causing downstream errors in contrib.

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

#1172 - Bump pandas from 2.1.0 to 2.1.1

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

#1171 - Bump scikit-learn from 1.3.0 to 1.3.1

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

#1170 - Bump base

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

#1169 - intro pyiron dev aa

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

#1168 - Bump mp-api from 0.35.1 to 0.36.1

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

#1167 - Bump numpy from 1.24.3 to 1.26.0

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

#1166 - Bump matplotlib from 3.7.2 to 3.8.0

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

#1165 - Interactive LAMMPS has the wrong working directory

Issue - State: open - Opened by jan-janssen over 1 year ago
Labels: bug

#1164 - Bump atomistics from 0.0.3 to 0.0.5

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

#1163 - Bump pyiron-base from 0.6.4 to 0.6.5

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

#1162 - Bump spglib from 2.0.2 to 2.1.0

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

#1161 - new get_primitive_cell() is not working anymore in some cases

Issue - State: open - Opened by ahmedabdelkawy over 1 year ago - 7 comments

#1160 - Move standalone parser to separate submodule

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

#1159 - SPHINX eigen values parser

Pull Request - State: closed - Opened by ahmedabdelkawy over 1 year ago - 4 comments
Labels: bug, enhancement

#1158 - test commit

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

#1157 - remove lines from README

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

#1156 - Update atomstics and structuretoolkit

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

#1155 - Merge main

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

#1154 - Update atomistics to 0.0.2

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

#1153 - Add empty line again to main

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

#1152 - Use phonopy interface from structure toolkit

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

GitHub / pyiron/pyiron_atomistics issues and pull requests