materialsproject custodian issues

materialsproject / custodian

A simple, robust and flexible just-in-time job management framework in Python.

MIT License

140 stars 108 forks source link

issues

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[Feature Request]: New release?

#350 Andrew-S-Rosen opened 1 week ago
0
Add JDFTx jobs.py to run JDFTx using atomate2/jobflow

#349 soge8904 opened 3 weeks ago
0
[Bug]: VASP GAMMA version not used when KSPACING is set in INCAR

#348 naik-aakash opened 1 month ago
4
VasprunXMLValidator Error: Missing vasprun.xml

#347 YuanbinLiu opened 1 month ago
0
Create py.typed

#346 Andrew-S-Rosen opened 1 month ago
1
pre-commit autoupdate

#345 pre-commit-ci[bot] opened 2 months ago
0
[Bug]: Don't kill a VASP job if NBANDS is very high with no other warning

#344 Andrew-S-Rosen opened 2 months ago
1
[Feature Request]: Add a VASP handler for ACC_CUFFT_MAKEPLAN: could not create plan

#343 Andrew-S-Rosen opened 2 months ago
2
Ensure auto_nbands handler doesn't always terminate jobs

#342 esoteric-ephemera closed 2 months ago
9
small fixes to propagate directory

#341 zulissimeta closed 3 months ago
1
[Bug]: The corrected INCAR is not stored in the right location when setting a custom `directory`

#340 Andrew-S-Rosen closed 3 months ago
1
pre-commit autoupdate

#339 pre-commit-ci[bot] closed 2 months ago
0
[BUG]: The "tet" handler for VASP seems to catch different errors under one label

#338 Andrew-S-Rosen closed 3 months ago
2
Fix breaking change to ISMEAR=-5 handling for NKPT<4 (attempt 2)

#337 Andrew-S-Rosen closed 3 months ago
11
Fix breaking change to ISMEAR=-5 handling for NKPT<4

#336 Andrew-S-Rosen closed 3 months ago
7
[BUG]: Tetrahedron method not properly fixed with 1x1x1 k-points

#335 Andrew-S-Rosen closed 3 months ago
4
pre-commit autoupdate

#334 pre-commit-ci[bot] closed 3 months ago
0
Improve `LargeSigmaHandler`

#333 esoteric-ephemera closed 4 months ago
2
pre-commit autoupdate

#332 pre-commit-ci[bot] closed 5 months ago
0
Fix `FileNotFound` error in Gaussian handler tests and add type annotations

#331 rashatwi closed 5 months ago
3
New release

#330 JaGeo closed 5 months ago
4
Add `ruff`-auto inferrable types

#329 janosh closed 5 months ago
0
New Gaussian job and handlers

#328 janosh closed 5 months ago
5
pre-commit autoupdate

#327 pre-commit-ci[bot] closed 6 months ago
0
Enable export of environment variables plus lobster run as a command

#326 JaGeo closed 5 months ago
3
New Gaussian plugin

#325 rashatwi closed 6 months ago
4
Add a VASP handler (warning) for too high NBANDS

#324 Andrew-S-Rosen closed 3 months ago
10
Add missing `directory` kwarg on QCJob `run()` method

#323 Andrew-S-Rosen closed 6 months ago
1
Add missing function signature comment

#322 Andrew-S-Rosen closed 6 months ago
0
`pip` to `uv` CI migration

#321 janosh closed 6 months ago
1
Fix openbabel install to ensure q-chem tests run

#320 Andrew-S-Rosen closed 6 months ago
5
🚨 Q-Chem tests are not running in CI 🚨

#319 Andrew-S-Rosen closed 6 months ago
0
Add support for `directory` for Q-Chem

#318 Andrew-S-Rosen closed 6 months ago
2
Make custodian threadsafe (explicit file paths)

#317 zulissimeta closed 6 months ago
8
[Feature Request]: Add support for a `directory` to run custodian calculations with

#316 Andrew-S-Rosen closed 6 months ago
0
Add missing init for errors in VASP UnconvergedErrorHandler

#315 esoteric-ephemera closed 7 months ago
4
Fix release CI

#314 janosh closed 7 months ago
1
Add new error handlers, add tests for NonConvergingErrorHandler

#313 esoteric-ephemera closed 8 months ago
1
Move `TEST_DIR` + `TEST_FILES` from `custodian/__init__.py` to `tests/conftest.py`

#312 janosh closed 8 months ago
0
TEST_DIR location hardcoded to installation dir

#311 drew-parsons closed 8 months ago
2
pre-commit autoupdate

#310 pre-commit-ci[bot] closed 8 months ago
1
pre-commit autoupdate

#309 pre-commit-ci[bot] closed 10 months ago
1
Don't needlessly inherit from `unittest.TestCase`

#308 janosh closed 10 months ago
1
Move `_clear_tracked_cache` fixture

#307 gpetretto closed 10 months ago
2
Refactor test file copying

#306 janosh closed 10 months ago
0
Move tests to their own root-level directory

#305 janosh closed 10 months ago
1
Merge `setup.py` into `pyproject.toml`

#304 janosh closed 11 months ago
1
pre-commit autoupdate

#303 pre-commit-ci[bot] closed 10 months ago
1
Add eddiag error handling and fix AMIN error handling in VaspErrorHandler

#302 esoteric-ephemera closed 10 months ago
1
Fix `AliasingErrorHandlerTest` modifying test files

#301 janosh closed 11 months ago
1