atoMEC

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...v1.3.0If you use this software, please cite it using these metadata