Discussions

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  Can not import name pymatgen.io.vasp.inputs

  bsantu asked Dec 22, 2023 in Q&A · Closed · Unanswered

  

  

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  Estimation of oxidation numbers and icsd_vb.yaml

  futofuji asked Dec 21, 2023 in Q&A · Unanswered

  

  

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  VASP PBE 6.4 pseudopotentials

  vasp Vienna Ab initio Simulation Package

  janosh announced Nov 30, 2023 in Announcements

  

  

  

  

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  Paper or Documentation on neighbors.pyx

  rydeveraumn started Dec 6, 2023 in General

  

  

  

  

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  ParserError: Error tokenizing data. from parse_lammps_dumps() for only SOME files

  kimiaGF asked Oct 16, 2023 in Q&A · Unanswered

  

  

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  Writing a CIF file from a SymmetrizedStructure object

  E-Veillon asked Oct 16, 2023 in Q&A · Unanswered

  

  

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  Modify sligthly CifWriter to handle material structure data stacking in one file

  feature request Request for a new feature cif Crystallographic information file

  E-Veillon started Oct 11, 2023 in Ideas · Closed

  

  

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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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