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Pull requests: materialsproject/pymatgen

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Pull requests list

Fix file existence check in ChargemolAnalysis to verify directory instead.
#4226 opened Dec 16, 2024 by lllangWV Loading…
Reapply zopen explicit UTF-8 encoding, enable optional EncodingWarning PEP 597 in tests
#4222 opened Dec 11, 2024 by DanielYang59 Loading…
1 task done
4
Explicit UTF-8 encoding for VASP input files with zopen, and open for other text files
#4218 opened Dec 6, 2024 by DanielYang59 Loading…
1 task done
1
30
Deprecate PymatgenTest, migrate pymatgen tests to pytest from unittest
#4212 opened Dec 1, 2024 by DanielYang59 Loading…
2 tasks done
1
2
Fix array comparison in core.Structure.merge_sites, also allow int property to be merged instead of float alone, mode only allow full name
#4198 opened Nov 25, 2024 by DanielYang59 Loading…
2 tasks done
1
6
Change get default from empty list ([]) to False when used as bool or condition check for Outcar parsing methods
#4196 opened Nov 25, 2024 by DanielYang59 Loading…
Remove unnecesary isotope conversion in core.periodic_table.get_el_sp
#4193 opened Nov 23, 2024 by DanielYang59 • Draft
Clean up util.num.make_symmetric_matrix_from_upper_tri and util.io_util.micro_pyawk, fix new ruff errors
#4192 opened Nov 23, 2024 by DanielYang59 Loading…
3
Outputs - JDFTx IO Module
#4190 opened Nov 22, 2024 by benrich37 Loading…
Inputs - JDFTx IO Module
#4189 opened Nov 21, 2024 by benrich37 Loading…
[Breaking/Fix] Skip isotopes when iterating through core.Element
#4180 opened Nov 17, 2024 by DanielYang59 Loading…
4
Fix: BSPlotterProjected._Orbitals_SumOrbitals() method
#4167 opened Nov 12, 2024 by ShengLin1001 Loading…
1
Clean up io.vasp.outputs.Outcar docstring
#4160 opened Nov 9, 2024 by DanielYang59 Loading…
4
Avoid using full equality (==) to compare float, avoid assert_array_equal compare float array
#4159 opened Nov 9, 2024 by DanielYang59 Loading…
1
5
WIP: Fix consideration of translation symmetry for some (extremely rare) edge cases in LobsterEnv
#4148 opened Oct 30, 2024 by JaGeo • Draft
3 tasks
Add a coerce formal charges method to openff code
#4142 opened Oct 27, 2024 by orionarcher Loading…
4 tasks done
1
Support python3.13
#4100 opened Oct 10, 2024 by DanielYang59 • Draft
1 of 5 tasks
2
JDFTx IO module
#4078 opened Sep 24, 2024 by benrich37 Loading…
49
Fix monty imports, enhance test for Outcar parser to cover uncompressed format
#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 Loading…
2 tasks done
7
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
[WIP] Add new MP input sets
#3916 opened Jul 10, 2024 by esoteric-ephemera Loading…
7
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