Discussions

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  how to solve such a problem about object has no attribute phase _type?

  awaiting user Needs more information from OP.

  jiaweiGe472 asked Mar 30, 2023 in Q&A · Unanswered

  

  

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  When use lgf.compute_structure_environments module. And error " 'MaterialsDoc' object is not subscriptable

  question Questions about functionality and design choices

  Aiartanis asked Mar 30, 2023 in Q&A · Closed · Answered

  

  

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  How to use pymatgen.command_line.vampire_caller module.When I use vampire_caller it report an error AttributeError.

  xbunax asked Mar 13, 2023 in Q&A · Answered

  

  

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  How to handle structures with partial occupancies ?

  BaptisteHeesooPy asked Mar 7, 2023 in Q&A · Unanswered

  

  

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  [Solved] Avoid adjusting input entries in mixing schemes.

  peikai started Feb 4, 2023 in Show and tell

  

  

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  Importing very large CIFs

  lnaglecocco asked Jan 20, 2023 in Q&A · Answered

  

  

  

  

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  How to get correct cell information from query

  voklejas2 started Dec 1, 2022 in General

  

  

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  How to fix "ValueError: Occupancy fractions not consistent with size of unit cell" when working with supercells?

  mm04926412 asked Nov 21, 2022 in Q&A · Unanswered

  

  

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  How to change atom's radius in StructureVis module

  thienbinh92 asked Nov 19, 2022 in Q&A · Unanswered

  

  

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  Problem with MPRester in pymatgen 2022.9.21

  help Q&A support-style issues

  Arindamsannyal asked Oct 14, 2022 in Q&A · Closed · Unanswered

  

  

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  Structure.get_subgraphs_as_molecules() breaks molecules

  OphirKa asked Aug 21, 2022 in Q&A · Unanswered

  

  

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  What is the best way to rearrange the lattice vectors of a structure object?

  mm04926412 asked Aug 26, 2022 in Q&A · Answered

  

  

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  Is it possible to get the minimum self distance for a unit cell?

  mm04926412 asked Aug 26, 2022 in Q&A · Answered

  

  

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  Can we perform Wigner-Seitz defect analysis using Pymatgen?

  DingChangjie asked Jul 21, 2022 in Q&A · Unanswered

  

  

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  The usage of maximum_distance_factor in LocalGeometryFinder.compute_structure_environments

  Jeff-oakley asked Jul 1, 2022 in Q&A · Unanswered

  

  

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  How to use add_polyhedron() function in class StructureVis()

  thienbinh92 asked Jun 22, 2022 in Q&A · Answered

  

  

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  Preserve original _atom_site_label while Structure.from_file and cifparser

  Ardalanhayatifar asked Apr 21, 2022 in Q&A · Answered

  

  

  

  

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  Diffusivity at extrapolated temp in mS/cm

  thienbinh92 asked May 29, 2022 in Q&A · Answered

  

  

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  DiffusionAnalyzer: initial and final structures do not match.

  thienbinh92 asked May 17, 2022 in Q&A · Answered

  

  

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  Pymatgen 2022.04.19 for generating interfaces

  Jeff-oakley asked Apr 23, 2022 in Q&A · Answered

  

  

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  Downloading sub packages for analysis

  ghost asked May 16, 2022 in Q&A · Answered

  

  

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  Molecules in supercells

  majordt asked Apr 17, 2022 in Q&A · Answered

  

  

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  Shared I/O library for scientific packages.

  pfebrer started Feb 22, 2022 in Ideas

  

  

  

  

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  defect analysis as an add-on package

  jmmshn started Jan 26, 2022 in Ideas

  

  

  

  

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