deltascf-aims - v1.1.4

Full Changelog: https://github.com/maurergroup/deltascf-aims/compare/v1.1.2...v1.1.4

- Python
Published by dylanbmorgan 7 months ago

deltascf-aims - v1.1.2

Full Changelog: https://github.com/maurergroup/deltascf-aims/compare/v1.1.1...v1.1.2

- Python
Published by dylanbmorgan 7 months ago

deltascf-aims - v1.1.1

What's Changed

• 1.1 fixes by @dylanbmorgan in https://github.com/maurergroup/deltascf-aims/pull/142

Full Changelog: https://github.com/maurergroup/deltascf-aims/compare/v1.1.0...v1.1.1

- Python
Published by dylanbmorgan 7 months ago

deltascf-aims - v1.1.0

What's Changed

• Occupation Constraint Improvements by @dylanbmorgan in https://github.com/maurergroup/deltascf-aims/pull/141
  • Updated algorithm to figure out which KS states to constrain for projector, and atom to add hole to for basis
  • Now works for atoms of any order in the geometry file and for any KS state ranges != 1s orbitals
  • Add additional core-hole augmented basis functions for both ground and excited state calculations if given by a flag
  • Switched to UV for project and dependency management

Full Changelog: https://github.com/maurergroup/deltascf-aims/compare/v1.0.3...v1.1.0

- Python
Published by dylanbmorgan 7 months ago

deltascf-aims - v1.0.3

• Removed additional partial charge in projector hole calculations
• Enabled additional basis set to also be added to ground state calculations

Full Changelog: https://github.com/maurergroup/deltascf-aims/compare/v1.0.1...v1.0.3

- Python
Published by dylanbmorgan about 1 year ago

deltascf-aims -

• Added documentation to the README
• Fixed bugs regarding some of the mutually exclusive/inclusive CLI arguments
• Improved broadened spectrum graph

- Python
Published by dylanbmorgan over 1 year ago

deltascf-aims - Major functionality improvements and bug fixes

• Automated addition of extra basis functions for supported elements
• Tested and fixed issues relating to specifying individual atom constraints
• Other general bug fixes

- Python
Published by dylanbmorgan over 2 years ago

deltascf-aims - First pre-release version

• Organised modules properly
• Enabled automatic installation using poetry
• Massively improved deltascfbasis and forceoccupation_basis functionality
• Projector methods are currently unfinished
• Improved some of the command line arguments

- Python
Published by dylanbmorgan about 3 years ago