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bugfix: chargemol runtime directory and <code>os.path.exists</code> fix

analysisConcerning pymatgen.analysisConcerning pymatgen.analysis

chargeElectric charge analysis, partitioning, integrations, etc.Electric charge analysis, partitioning, integrations, etc.

fixBug fix PRsBug fix PRs

needs testingPRs that are not ready to merge due to lacking testsPRs that are not ready to merge due to lacking tests

Status: Open (in progress).

materialsproject/pymatgennumber 3778

#3778 In materialsproject/pymatgen;

· chiang-yuan opened on Apr 21, 2024

Add F* diagram generator to pymatgen

analysisConcerning pymatgen.analysisConcerning pymatgen.analysis

enhancementA new feature or improvement to an existing oneA new feature or improvement to an existing one

needs testingPRs that are not ready to merge due to lacking testsPRs that are not ready to merge due to lacking tests

Status: Open (in progress).

materialsproject/pymatgennumber 3277

#3277 In materialsproject/pymatgen;

· jonathanjdenney opened on Aug 28, 2023

[WIP] Add I/O interface with Metalwalls

featurePRs with new features, not enhancements to existing featuresPRs with new features, not enhancements to existing features

ioInput/output functionalityInput/output functionality

needs testingPRs that are not ready to merge due to lacking testsPRs that are not ready to merge due to lacking tests

Status: Draft (not ready).

materialsproject/pymatgennumber 3193

#3193 In materialsproject/pymatgen;

· chiang-yuan opened on Jul 29, 2023

Bug fix: change CifWriter to save only the element symbol, and not the entire species string

fixBug fix PRsBug fix PRs

ioInput/output functionalityInput/output functionality

needs testingPRs that are not ready to merge due to lacking testsPRs that are not ready to merge due to lacking tests

Status: Open (in progress).

materialsproject/pymatgennumber 3071

#3071 In materialsproject/pymatgen;

· kamronald opened on Jun 15, 2023

Add <code>Structure.sublattices</code> and <code>class RandomStructureTransformation</code> to <code>standard_transformations.py</code>

enhancementA new feature or improvement to an existing oneA new feature or improvement to an existing one

needs testingPRs that are not ready to merge due to lacking testsPRs that are not ready to merge due to lacking tests

Status: Open (in progress).

materialsproject/pymatgennumber 3057

#3057 In materialsproject/pymatgen;

· exenGT opened on Jun 10, 2023

Add cell_filter_kwargs to relax method that is passed to ExpCellFilter

needs testingPRs that are not ready to merge due to lacking testsPRs that are not ready to merge due to lacking tests

Status: Open (in progress).

materialsproject/pymatgennumber 2956

#2956 In materialsproject/pymatgen;

· yuuukuma opened on Apr 29, 2023

Fix typo in equation that computes interplanar angels

needs testingPRs that are not ready to merge due to lacking testsPRs that are not ready to merge due to lacking tests

Status: Open (in progress).

materialsproject/pymatgennumber 2780

#2780 In materialsproject/pymatgen;

· EurusWei opened on Dec 21, 2022

Add extra info extraction from .xsf file

needs testingPRs that are not ready to merge due to lacking testsPRs that are not ready to merge due to lacking tests

Status: Open (in progress).

materialsproject/pymatgennumber 2648

#2648 In materialsproject/pymatgen;

· VvVLzy opened on Sep 8, 2022

[WIP] Update IEEE conversion routine for tetragonal systems

analysisConcerning pymatgen.analysisConcerning pymatgen.analysis

fixBug fix PRsBug fix PRs

needs testingPRs that are not ready to merge due to lacking testsPRs that are not ready to merge due to lacking tests

symmetrySpace groups and the likeSpace groups and the like

Status: Open (in progress).

materialsproject/pymatgennumber 2616

#2616 In materialsproject/pymatgen;

· JosephMontoya-TRI opened on Aug 10, 2022