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Pull requests: materialsproject/pymatgen
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Fix ion formula check in
ion_or_solid_comp_object of analysis.pourbaix_diagram
#4233
opened Dec 23, 2024 by
DanielYang59
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2 tasks done
AseAtomsAdaptor: Support arbitrary selective dynamics constraints
#4229
opened Dec 17, 2024 by
yantar92
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3 of 4 tasks
Fix file existence check in ChargemolAnalysis to verify directory instead.
#4226
opened Dec 16, 2024 by
lllangWV
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Reapply
zopen explicit UTF-8 encoding, enable optional EncodingWarning PEP 597 in tests
#4222
opened Dec 11, 2024 by
DanielYang59
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1 of 2 tasks
Explicit UTF-8 encoding for VASP input files with
zopen, and open for other text files
#4218
opened Dec 6, 2024 by
DanielYang59
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1 task done
Deprecate
PymatgenTest, migrate pymatgen tests to pytest from unittest
#4212
opened Dec 1, 2024 by
DanielYang59
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2 tasks done
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
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2 tasks done
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
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Remove unnecesary isotope conversion in
core.periodic_table.get_el_sp
#4193
opened Nov 23, 2024 by
DanielYang59
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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
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[Breaking/Fix] Skip isotopes when iterating through
core.Element
#4180
opened Nov 17, 2024 by
DanielYang59
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Fix: BSPlotterProjected._Orbitals_SumOrbitals() method
#4167
opened Nov 12, 2024 by
ShengLin1001
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Avoid using full equality (
==) to compare float, avoid assert_array_equal compare float array
#4159
opened Nov 9, 2024 by
DanielYang59
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Add a coerce formal charges method to openff code
#4142
opened Oct 27, 2024 by
orionarcher
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4 tasks done
Fix
monty imports, enhance test for Outcar parser to cover uncompressed format
#4068
opened Sep 15, 2024 by
DanielYang59
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Draft
1 task done
Fix branch directory check in Electronic structure functionality related
fix
Bug fix PRs
io.vasp.outputs.get_band_structure_from_vasp_multiple_branches
electronic structure
#4061
opened Sep 11, 2024 by
DanielYang59
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1 task
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Updated in the last three days: updated:>2024-12-21.