v2.2.0

Support handling ghost atoms. Now follows ORCA infrastructure more closely.

What's Changed

• Merge ORCA branch in b225eb6
• Format by @marvinfriede in #36
• Overload important functions for compatibility by @marvinfriede in #37

Minor Breaking Changes

• Renaming of coordinates (xyz -> CC)) and atomic number (at -> ATNO) attributes in TMolecule class.
• Lower level functions now require the realIdx vector containing indices of real atoms (as opposed to ghost atoms). API-level functions have been overloaded and are still compatible (#37).

Full Changelog: v2.1.0...v2.2.0

v2.1.0

Support for Actinides, Fr, Ra.

What's Changed

• Add CI workflow by @marvinfriede in #14
• Add TD4Model class by @marvinfriede in #17
• Minor cleanup by @marvinfriede in #18
• Actinides by @marvinfriede in #21
• Print gradient by @marvinfriede in #22
• Minor corrections by @marvinfriede in #23
• Update required meson version by @marvinfriede in #24
• Fix Nobelium parameters by @marvinfriede in #26
• Fix actinide EN values by @marvinfriede in #27
• Remove unit conversion file by @marvinfriede in #28
• Fix reference CN for Ac and Cm by @marvinfriede in #29
• Fix Ac parameters by @marvinfriede in #30
• Read reference charges to matrix before using them by @haneug in #31
• Minor fixes by @marvinfriede in #32
• Sanitizer build options by @marvinfriede in #34
• refactor by @e-kwsm in #33
• Bump version to 2.1.0 by @marvinfriede in #35

New Contributors

• @haneug made their first contribution in #31
• @e-kwsm made their first contribution in #33

Full Changelog: v2.0...v2.1.0

C++ Port of DFT-D4: Version 2.0

This release adapts the Fortran code structure, which also fixes the gradient. Additionally, the reference values from DFT-D4's periodic extension were added/fixed.

Changelog

• Add possibility to change parameters in zeta function by @awvwgk in #4
• Bugfix and update by @marvinfriede in #6
• Testsuite by @marvinfriede in #7
• Create tests for damping parameters by @marvinfriede in #8
• Real-space cutoffs by @marvinfriede in #9
• Major refactoring and gradient fix by @marvinfriede in #10
• Formatting by @marvinfriede in #12
• Minor fix by @marvinfriede in #13

New Contributors

• @marvinfriede made their first contribution in #6

Full Changelog: v1.0...v2.0

First Port of DFT-D4 to C++

Provided basic functionality for D4(EEQ)-ATM calculations and an example interface.