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Published May 10, 2023 | Version v1.3.0
Software Open

atoMEC

Creators

  • 1. Center for Advanced Systems Understanding (CASUS), Helmholtz-Zentrum Dresden-Rossendorf e.V. (HZDR)
  • 2. Fritz Haber Center for Molecular Dynamics and Institute of Chemistry, The Hebrew University of Jerusalem

Description

Changelog: Bugfixes (code)

  • Resolved issue with entropy calculation for very high temperatures (#172)
  • Fixed the calculation of the type "B" kinetic energy density (#173)
Bugfixes (other - test suite, CI, etc.)
  • Fixed and updated broken CASUS mirror (#170)
New features and improvements (code)
  • Added E_kin and E_en attributes to EnergyAlt class (#174)
  • Added more options for pressure calculations in postprocess.Pressure module (#175)
  • Added check_orbs function to staticKS.Orbitals to check that the requested number of orbitals is sufficient (#176)
New features and improvements (other - test suite, CI, etc.)
  • Added codecov to github actions (#169)
  • Updated CI actions and environments to latest versions (#171)

Full Changelog: https://github.com/atomec-project/atoMEC/compare/v1.2.0...v1.3.0

Notes

If you use this software, please cite it using these metadata.

Files

atomec-project/atoMEC-v1.3.0.zip

Files (230.3 kB)

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Additional details

Related works

Is supplement to
https://github.com/atomec-project/atoMEC/tree/v1.3.0 (URL)