pyiron/pyiron_atomistics issues and pull requests

#1352 - Import MPRester also in by_id

Pull Request - State: closed - Opened by pmrv 11 months ago - 1 comment
Labels: bug

#1351 - Bump mp-api from 0.41.0 to 0.41.1

Pull Request - State: closed - Opened by dependabot[bot] 11 months ago - 1 comment
Labels: dependencies

#1350 - Use input structure for get_number_of_species

Pull Request - State: open - Opened by pmrv 11 months ago - 3 comments
Labels: bug

#1349 - add keyword to blockdict

Pull Request - State: closed - Opened by Leimeroth 11 months ago - 1 comment

#1348 - Do not access files accidentely in interactive output

Pull Request - State: closed - Opened by pmrv 11 months ago - 6 comments
Labels: bug, integration, format_black

#1347 - Wrap Vasp collect in try/except

Pull Request - State: closed - Opened by pmrv 12 months ago - 14 comments
Labels: bug, format_black

#1346 - Bump pandas from 2.2.0 to 2.2.1

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago - 1 comment
Labels: dependencies

#1345 - Bump mp-api from 0.39.5 to 0.40.1

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago - 2 comments
Labels: dependencies

#1344 - Bump pylammpsmpi from 0.2.13 to 0.2.14

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago - 1 comment
Labels: dependencies

#1343 - Indexing Atoms broken on getitem

Issue - State: open - Opened by pmrv 12 months ago
Labels: bug

#1342 - Fix typo

Pull Request - State: closed - Opened by pmrv 12 months ago - 1 comment
Labels: bug

#1341 - Lammps: Fix final structure not being stored

Pull Request - State: closed - Opened by jan-janssen 12 months ago - 1 comment
Labels: format_black

#1340 - Changes to lammps output hdf5

Issue - State: closed - Opened by Leimeroth 12 months ago - 1 comment
Labels: bug, question

#1339 - add fix for output not being populated automatically

Pull Request - State: closed - Opened by srmnitc 12 months ago - 2 comments
Labels: format_black

#1338 - Lammps: use recursive=True in read_dict_from_hdf()

Pull Request - State: closed - Opened by jan-janssen 12 months ago - 3 comments

#1337 - rebase: Update the temperature reading in outcar.py

Pull Request - State: closed - Opened by pmrv 12 months ago - 1 comment
Labels: bug, format_black

#1336 - Lammps input impossible to subclass nicely

Issue - State: open - Opened by pmrv 12 months ago - 1 comment
Labels: bug

#1335 - Auto reload calphy output on job finishing

Pull Request - State: closed - Opened by pmrv 12 months ago

#1334 - update calphy interface

Pull Request - State: closed - Opened by srmnitc 12 months ago - 4 comments
Labels: format_black

#1333 - Update pyiron_base to 0.7.9

Pull Request - State: closed - Opened by jan-janssen 12 months ago - 1 comment

#1332 - DO NOT update to calphy 1.2.17

Issue - State: closed - Opened by srmnitc 12 months ago - 1 comment
Labels: bug

#1331 - Bump matplotlib from 3.8.2 to 3.8.3

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago - 1 comment
Labels: dependencies

#1330 - Bump phonopy from 2.21.0 to 2.21.2

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago - 1 comment
Labels: dependencies

#1329 - Bump scikit-learn from 1.4.0 to 1.4.1.post1

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago - 1 comment
Labels: dependencies

#1328 - Bump mp-api from 0.39.5 to 0.40.0

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago - 4 comments
Labels: dependencies

#1327 - Next release patch or minor?

Issue - State: closed - Opened by liamhuber 12 months ago - 1 comment

#1326 - Bump base

Pull Request - State: closed - Opened by liamhuber 12 months ago - 1 comment
Labels: integration

#1325 - Merge main

Pull Request - State: closed - Opened by jan-janssen 12 months ago

#1324 - Files file not found

Pull Request - State: closed - Opened by jan-janssen 12 months ago

#1323 - Merge main

Pull Request - State: closed - Opened by jan-janssen 12 months ago

#1322 - Use job.files newly implemented FileNotFound error

Pull Request - State: closed - Opened by jan-janssen 12 months ago

#1321 - Use dot notation

Pull Request - State: closed - Opened by jan-janssen 12 months ago

#1320 - Merge main

Pull Request - State: closed - Opened by jan-janssen 12 months ago

#1319 - Deprecate workdir path getter in favour of job.files

Pull Request - State: closed - Opened by pmrv 12 months ago - 5 comments
Labels: format_black

#1318 - Bump spglib from 2.3.0 to 2.3.1

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago - 4 comments
Labels: dependencies

#1317 - Bump structuretoolkit from 0.0.18 to 0.0.21

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago - 2 comments
Labels: dependencies

#1316 - Bump numpy from 1.26.3 to 1.26.4

Pull Request - State: closed - Opened by dependabot[bot] 12 months ago - 1 comment
Labels: dependencies

#1315 - Call `collect_output` when VASP job is not compressed at restart

Pull Request - State: closed - Opened by samwaseda 12 months ago - 4 comments

#1314 - [minor] Make height available in plot3d

Pull Request - State: closed - Opened by samwaseda 12 months ago - 1 comment

#1313 - Add core.* files to .gitignore

Pull Request - State: closed - Opened by jan-janssen 12 months ago - 1 comment

#1312 - Update pyiron_base to 0.7.4

Pull Request - State: closed - Opened by jan-janssen 12 months ago - 1 comment

#1311 - Only import mendeleev when needed the 2nd

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

#1310 - Import mp_api only on first usage

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

#1309 - Bump pylammpsmpi from 0.2.11 to 0.2.12

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

#1308 - Import mendeleev only when needed

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

#1307 - Limit mp_api import

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

#1306 - Update pyiron_base to 0.7.3

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

#1305 - corrected misspelling

Pull Request - State: closed - Opened by biterik about 1 year ago - 5 comments
Labels: format_black

#1304 - A workaround to fix reloading potentials with LAMMPS

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

#1303 - Ignore eddrmm warning by default

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

#1302 - Cannot run metadynamics calculation

Issue - State: closed - Opened by Vishwa-adi about 1 year ago - 3 comments
Labels: bug

#1301 - Which one is the recommended kernel to use Pyiron?

Issue - State: closed - Opened by usaikia about 1 year ago - 4 comments

#1300 - Bump spglib from 2.2.0 to 2.3.0

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

#1299 - [minor] Separate update functions in Quasi Newton

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

#1298 - Merge main

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

#1297 - Bump scipy from 1.11.4 to 1.12.0

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

#1296 - Bump pandas from 2.1.4 to 2.2.0

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

#1295 - Update scikit-learn to 1.4.0

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

#1294 - Issues from the Austrian-German workshop

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

#1293 - Update pyironb base to 0.7.0

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

#1292 - fix coverage

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

#1291 - Fix integration notebooks

Pull Request - State: closed - Opened by jan-janssen about 1 year ago - 5 comments
Labels: integration

#1290 - Delete .github/delete-merged-branch-config.yml

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

#1289 - Lammps: Only try to use restart file when present

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

#1288 - Separate animation module

Issue - State: open - Opened by samwaseda about 1 year ago - 1 comment
Labels: enhancement

#1287 - Update pyiron_base to 0.6.21

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

#1286 - Fix integration notebooks

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

#1285 - Bump mp-api from 0.39.4 to 0.39.5

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

#1284 - Why are Lammps(?) jobs printing "r"???

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

#1283 - Update numpy to 1.26.3

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

#1282 - Update pyiron_base to 0.6.19

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

#1281 - Update Structuretoolkit to 0.0.16

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

#1280 - Update pyiron_base to 0.6.18

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

#1279 - Fix coverage for main

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

#1278 - Update pyiron_base to 0.6.17

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

#1277 - [minor] Simplify SPHInX input

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

#1276 - Bump atomistics from 0.1.18 to 0.1.19

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

#1275 - Bump mendeleev from 0.14.0 to 0.15.0

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

#1274 - How to make SPHInX input writer independent of pyiron while using `DataContainer`

Issue - State: open - Opened by samwaseda about 1 year ago - 6 comments
Labels: question

#1273 - What's the problem with VASP outcar parser?

Issue - State: closed - Opened by samwaseda about 1 year ago - 1 comment
Labels: bug

#1272 - Fixes non parsing of incar/job metainformation from vasprun

Pull Request - State: open - Opened by ligerzero-ai about 1 year ago
Labels: integration, format_black

#1271 - Lammps: use to_dict() rather than to_hdf()

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

#1270 - Separate input writer from pyiron

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

#1269 - Update pyiron_base to 0.6.15

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

#1268 - Fix lower bound for pyiron_base

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

#1267 - Do not use .project_hdf5

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

#1266 - Purge SerialMaster

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

#1265 - Upgrade pyiron_base to 0.6.14

Pull Request - State: closed - Opened by jan-janssen about 1 year ago - 6 comments
Labels: integration

#1264 - Update atomistics to 0.1.18

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

#1263 - Bump atomistics from 0.1.14 to 0.1.16

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

#1262 - Bump pyiron-base from 0.6.12 to 0.6.13

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

#1261 - Fix lammps parser

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

#1260 - LAMMPS interactive indicies bug

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

#1259 - Bump pylammpsmpi from 0.2.9 to 0.2.10

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

#1258 - Bump pint from 0.22 to 0.23

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

#1257 - Bump pandas from 2.1.3 to 2.1.4

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

#1256 - Bump spglib from 2.1.0 to 2.2.0

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

#1255 - Bump atomistics from 0.1.12 to 0.1.14

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

#1254 - Bump mp-api from 0.39.1 to 0.39.4

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

#1253 - new sx structure parser that tolerates unexpected items

Pull Request - State: open - Opened by freyso about 1 year ago - 6 comments

GitHub / pyiron/pyiron_atomistics issues and pull requests