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SymmetrizedStructure.to(json) raises TypeError

analysisConcerning pymatgen.analysisConcerning pymatgen.analysis

bug

Status: Open.

#3018 In materialsproject/pymatgen;

· janosh opened on May 28, 2023

[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

Should we let the StructureMatcher method work at the affine space group classification level instead of the crystallographic space group classification level?

analysisConcerning pymatgen.analysisConcerning pymatgen.analysis

needs discussionNeeds discussion to agree on actionable next stepsNeeds discussion to agree on actionable next steps

symmetrySpace groups and the likeSpace groups and the like

Status: Open.

#3612 In materialsproject/pymatgen;

· hongyi-zhao opened on Feb 8, 2024

bugfix: chargemol runtime directory and os.path.exists 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

Bug in processing entries of GGA/GGA+U/R2SCAN scheme

analysisConcerning pymatgen.analysisConcerning pymatgen.analysis

mixing-schemesAbout mixing energies from different DFT functionalsAbout mixing energies from different DFT functionals

needs reproBug report that needs a reproductionBug report that needs a reproduction

Status: Open.

#3113 In materialsproject/pymatgen;

· peikai opened on Jun 28, 2023

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

Bond Valence equation error

analysisConcerning pymatgen.analysisConcerning pymatgen.analysis

bug

needs discussionNeeds discussion to agree on actionable next stepsNeeds discussion to agree on actionable next steps

Status: Open.

#3480 In materialsproject/pymatgen;

· trioxane opened on Nov 19, 2023