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Pull requests: materialsproject/pymatgen

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Pull requests list

Fix py.typed usage for namespace packages
#4199 opened Nov 26, 2024 by DanielYang59 • Draft
1 of 3 tasks
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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…
Read NBANDS in io.vasp.outputs.Outcar init
#4195 opened Nov 25, 2024 by DanielYang59 Loading…
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Fix NumPy array indexing in 32-bit system in analysis.chemenv.coordination_environments
#4194 opened Nov 24, 2024 by DanielYang59 Loading…
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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
Modify FHI-aims inputs to not use species string
#4177 opened Nov 15, 2024 by tpurcell90 Loading…
4 tasks done
4
Fix: BSPlotterProjected._Orbitals_SumOrbitals() method
#4167 opened Nov 12, 2024 by ShengLin1001 Loading…
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Clean up io.vasp.outputs.Outcar docstring
#4160 opened Nov 9, 2024 by DanielYang59 Loading…
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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 Loading…
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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
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Support python3.13
#4100 opened Oct 10, 2024 by DanielYang59 Loading…
1 of 5 tasks
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JDFTx IO module
#4078 opened Sep 24, 2024 by benrich37 Loading…
49
Test monty fix for reverse_readline
#4068 opened Sep 15, 2024 by DanielYang59 • Draft
1 task done
1
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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
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Remove explicit declare of package-data
#4018 opened Aug 26, 2024 by DanielYang59 Loading…
2 tasks done
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Re-organizing VASP I/O code
#3997 opened Aug 12, 2024 by mkhorton • Draft
2 tasks
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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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