Multicharge version 0.3.0

Changelog

• replace deprecated make_directory with file(MAKE_DIRECTORY) by @e-kwsm in #18
• Update install-mod.py by @kjelljorner in #19
• Fix finding of MKL for Intel 2021 and newer by @awvwgk in #20
• Add support for BLAS/LAPACK ILP64 libraries by @dmejiar in #16
• Added actinide parameters. by @lukaswittmann in #24
• Fix issue #27: Charge Handling by @lukaswittmann in #28
• Fix continuous integration by @marcelmbn in #31
• Treat Intel LLVM compiler as standard Intel compiler. by @hongyi-zhao in #32
• Provide support for JSON output in tblite flavour by @marcelmbn in #29
• Make flags for gradient evaluation more consistent by @marcelmbn in #33
• Update to version 0.3.0 by @awvwgk in #34

New Contributors

• @kjelljorner made their first contribution in #19
• @dmejiar made their first contribution in #16
• @lukaswittmann made their first contribution in #24
• @marcelmbn made their first contribution in #31
• @hongyi-zhao made their first contribution in #32

Full Changelog: v0.2.0...v0.3.0

Multicharge version 0.2.0

• update to CODATA2018 (#17)

Multicharge version 0.1.2

• allow installation of module files with meson (#6)
• add CMake build system (#8 #9)
• allow finding subprojects as external dependencies (#11)
• allow linking against custom linear algebra backend (#10)

Multicharge version 0.1.1

Allow linking against mkl_rt library.

Initial verson of multicharge

Initial release version of the multicharge library.

• electronegativity equilibration model for atomic partial charges
• molecular and periodic smeared Gaussian charge model
• built-in DFT-D4 charge model parameters