Discussions

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  Help Creating Pseudo-binary Phase Diagram

  ghost asked Sep 17, 2023 in Q&A · Unanswered

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  matterverse.ai usage via coding

  KarimElgammal asked Aug 20, 2023 in Q&A · Answered

  

  

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  May I have a pymatgen.io.cp2k template

  jxxcr asked Aug 18, 2023 in Q&A · Unanswered

  

  

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  How to find molecular-like units from a crystal structure ?

  kuwabara74 asked Aug 17, 2023 in Q&A · Closed · Answered

  

  

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  Given a .cif file with partial atomic charges (already calculated) can we assign them to a Structure object?

  adosar asked Aug 17, 2023 in Q&A · Unanswered

  

  

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  How does CubicSupercellTransformation work?

  adosar asked Aug 3, 2023 in Q&A · Unanswered

  

  

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  Is the documentation site changed?

  ColdSnaap asked Aug 4, 2023 in Q&A · Answered

  

  

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  NEB in pymatgen

  ghost asked Aug 2, 2023 in Q&A · Closed · Unanswered

  

  

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  Material discovery / generation

  dgm2 asked Jul 21, 2023 in Q&A · Unanswered

  

  

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  MpRester.query() is replaced with MpRester.summary.search()

  help Q&A support-style issues

  karthiCk396 asked Oct 14, 2022 in Q&A · Closed · Unanswered

  

  

  

  

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  Problem with BVAnalyzer and calculate_bv_sum

  smarwin asked Jun 26, 2023 in Q&A · Unanswered

  

  

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  Problems with saving figures

  question Questions about functionality and design choices help Q&A support-style issues

  AnshulyadavUnofficial asked Jul 27, 2021 in Q&A · Unanswered

  

  

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  To account for periodic boundary conditions, feature extraction is performed for all atoms within a 1×1×1 computational cell at the centre of a 3×3×3 supercell.

  sharma1420 asked May 10, 2023 in Q&A · Closed · Unanswered

  

  

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  When I use get_projections_on_elements_and_orbitals() method, I get { }, but I have set LORBIT=11 in INCAR

  chunweizhu asked May 7, 2023 in Q&A · Closed · Answered

  

  

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  INCAR setting error in atomate workflows

  help Q&A support-style issues

  adaile asked May 6, 2023 in Q&A · Unanswered

  

  

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  Having trouble in merge the image to matplotlib.

  help Q&A support-style issues

  Photonico asked Apr 30, 2023 in Q&A · Unanswered

  

  

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  Defect modules of pymatgen

  Jeff-oakley asked Apr 6, 2023 in Q&A · Answered

  

  

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  'MPRester' object has no attribute 'search'

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

  

  

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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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