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Pull requests: materialsproject/pymatgen

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Pull requests list

Replace hard-coded np.allclose/isclose and math.isclose (for complex expression)
#4164 opened Nov 10, 2024 by DanielYang59 • Draft
3 tasks done
Clarify util.string.formula_double_format return type, fix using int to round to nearest int
#4163 opened Nov 10, 2024 by DanielYang59 Loading…
1 task
1
Clean up io.vasp.outputs.Outcar docstring
#4160 opened Nov 9, 2024 by DanielYang59 • Draft
1 task
3
Avoid using full equality (==) to compare float, avoid assert_array_equal compare float array
#4159 opened Nov 9, 2024 by DanielYang59 Loading…
1
5
Add informative error message to SymmetryUndeterminedError
#4155 opened Nov 5, 2024 by kavanase Loading…
1
Fix borg.hive.SimpleVaspToComputedEntryDrone.assimilate ValueError when core file missing
#4154 opened Nov 5, 2024 by DanielYang59 Loading…
1
4
pre-commit autoupdate
#4153 opened Nov 4, 2024 by pre-commit-ci bot Loading…
Revert breaking analysis.local_env default_op_params/cn_opt_params rename
#4151 opened Nov 2, 2024 by DanielYang59 Loading…
1 task done
1
Added new Flag for AutoOxiStateDecorationTransformation
#4150 opened Nov 1, 2024 by jmmshn Loading…
WIP: Fix consideration of translation symmetry for some (extremely rare) edge cases in LobsterEnv
#4148 opened Oct 30, 2024 by JaGeo • Draft
3 tasks
Improve element mismatch handling with POTCAR for Poscar.from_file/str
#4143 opened Oct 28, 2024 by DanielYang59 Loading…
1
7
Add a coerce formal charges method to openff code
#4142 opened Oct 27, 2024 by orionarcher Loading…
4 tasks done
1
Show FutureWarning and DeprecationWarning for pytest
#4138 opened Oct 26, 2024 by DanielYang59 Loading…
2 of 3 tasks
1
20
Preprocess Structure Reduction Before Bulk Match
#4137 opened Oct 26, 2024 by lan496 Loading…
2 tasks done
1
Read INCAR SYSTEM as is, check_params use proc_val
#4136 opened Oct 26, 2024 by DanielYang59 Loading…
1
13
Add min "thickness" check in CifParser to filter invalid structure which leads to infinite loop
#4133 opened Oct 25, 2024 by DanielYang59 Loading…
1 task done
1
7
bump monty to use the monty.json import speedup patch, add import time regression test, lazy load some rarely used but costly modules
#4128 opened Oct 22, 2024 by DanielYang59 Loading…
15 tasks done
1
12
JDFTx IO module
#4078 opened Sep 24, 2024 by benrich37 Loading…
22
Use binary distribution (wheels) to install pymatgen in test suite
#4073 opened Sep 18, 2024 by DanielYang59 Loading…
1 task done
1
Test monty fix for reverse_readline
#4068 opened Sep 15, 2024 by DanielYang59 • Draft
1 task done
1
1
Fix branch directory check in io.vasp.outputs.get_band_structure_from_vasp_multiple_branches electronic structure Electronic structure functionality related fix Bug fix PRs
#4061 opened Sep 11, 2024 by DanielYang59 Loading…
1 task
1
6
Remove explicit declare of package-data
#4018 opened Aug 26, 2024 by DanielYang59 • Draft
1 of 2 tasks
6
Re-organizing VASP I/O code
#3997 opened Aug 12, 2024 by mkhorton • Draft
2 tasks
5
Add additional metadata to default CIF comment string
#3995 opened Aug 12, 2024 by mkhorton • Draft
Added _quadrant_integral function in CrystalNN
#3974 opened Aug 5, 2024 by nisse3000 Loading…
5
ProTip! Updated in the last three days: updated:>2024-11-08.