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materialsvirtuallab / megnet

Graph Networks as a Universal Machine Learning Framework for Molecules and Crystals
BSD 3-Clause "New" or "Revised" License
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Bump pymatgen from 2022.1.9 to 2022.2.1 #339

Closed dependabot[bot] closed 2 years ago

dependabot[bot] commented 2 years ago

Bumps pymatgen from 2022.1.9 to 2022.2.1.

Release notes

Sourced from pymatgen's releases.

v2022.2.1

  • Chargemol caller for partial atomic charge analysis (@​arosen93)
  • ASEAtomAdaptor: (1) Updates to magmom support, (2) Oxidation states support, (3) Charges are now passed (@​arosen93)
  • Cleanup of deprecated methods. (@​janosh)
  • Bigfix for gzipped DOSCAR (@​JaGeo)
  • Updates for QChem Support (@​samblau)
  • QuantumEspresso k-grid fix input fix. (@​vorwerkc)
  • Entry.__repr__() now ouputs name where available. (@​janosh)
  • Fixes to Vasprun.final_energy to report e_0_energy (the desired energy quantity) for VASP 6+. (@​arosen93)
  • Outcar().final_energy now prints out e_0_energy (also called "energy(sigma->0)" in the OUTCAR) rather than energy_fr_energy (also called "free energy TOTEN" in the OUTCAR). This is to be consistent with Vasprun().final_energy and because it is generally the desired quantity. Outcar now has two new attributes: .final_energy_wo_entrp and final_fr_energy, which correspond to e_wo_entrp and e_fr_energy, respectively. (@​arosen93)
  • Improved parsing of coupled cluster calculations in QChem (@​espottesmith).

v2022.1.24

  • Misc bug fixes, e.g., handling of yaml files and type check for MAGMOM flag.

v2022.1.20

  • Unicode fixes (@​janosh)
  • YAML deprecation fixes. (@​janosh)
  • ASE adaptor support for charge, spin multiiciplity and site properties of molecules. (@​arosen93).
  • New keyword option (keep_site_properties) in various structure.symmetry.analyzer functions to keep the site properties on the sites after a transformation. (@​arosen93)
  • Bug fixes for Lobster module (@​JaGeo).
  • SCAN / GGA(+U) mixing scheme (@​rkingsbury). Mixing scheme code lives in the new file mixing_scheme.py and is implemented as a Compatibility class.
  • Fix for parsing of QuantumExpresso files due to new format (@​vorwerkc)
Changelog

Sourced from pymatgen's changelog.

v2022.2.1

  • Chargemol caller for partial atomic charge analysis (@​arosen93)
  • ASEAtomAdaptor: (1) Updates to magmom support, (2) Oxidation states support, (3) Charges are now passed (@​arosen93)
  • Cleanup of deprecated methods. (@​janosh)
  • Bigfix for gzipped DOSCAR (@​JaGeo)
  • Updates for QChem Support (@​samblau)
  • QuantumEspresso k-grid fix input fix. (@​vorwerkc)
  • Entry.__repr__() now ouputs name where available. (@​janosh)
  • Fixes to Vasprun.final_energy to report e_0_energy (the desired energy quantity) for VASP 6+. (@​arosen93)
  • Outcar().final_energy now prints out e_0_energy (also called "energy(sigma->0)" in the OUTCAR) rather than energy_fr_energy (also called "free energy TOTEN" in the OUTCAR). This is to be consistent with Vasprun().final_energy and because it is generally the desired quantity. Outcar now has two new attributes: .final_energy_wo_entrp and final_fr_energy, which correspond to e_wo_entrp and e_fr_energy, respectively. (@​arosen93)
  • Improved parsing of coupled cluster calculations in QChem (@​espottesmith).

v2022.1.24

  • Misc bug fixes, e.g., handling of yaml files and type check for MAGMOM flag.

v2022.1.20

  • Unicode fixes (@​janosh)
  • YAML deprecation fixes. (@​janosh)
  • ASE adaptor support for charge, spin multiiciplity and site properties of molecules. (@​arosen93).
  • New keyword option (keep_site_properties) in various structure.symmetry.analyzer functions to keep the site properties on the sites after a transformation. (@​arosen93)
  • Bug fixes for Lobster module (@​JaGeo).
  • SCAN / GGA(+U) mixing scheme (@​rkingsbury). Mixing scheme code lives in the new file mixing_scheme.py and is implemented as a Compatibility class.
  • Fix for parsing of QuantumExpresso files due to new format (@​vorwerkc)
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dependabot[bot] commented 2 years ago

Looks like pymatgen is up-to-date now, so this is no longer needed.