v0.5.0

EEQ-BC charge model implementation.

What's Changed

• Exclude meson version 1.8.0 by @thfroitzheim in #54
• Fix for custom libs on Cray by @marvinfriede in #55
• EEQ-BC Implementation by @thfroitzheim in #56
• Bump mctc-lib to 0.5.0 by @marvinfriede in #58
• Bump version to 0.5.0 by @marvinfriede in #57

Full Changelog: v0.4.0...v0.5.0

v0.4.0

Moved CN to mctc-lib. Reworked OMP reductions to avoid requiring ulimit -s unlimit and increasing OMP_STACKSIZE for large systems.

What's Changed

• Add support for NVPL by @RMeli in #44
• Move coordination number to mctc-lib by @thfroitzheim in #47
• Introduce error handling for EEQ model and CN by @thfroitzheim in #49
• Address OMP issue for large systems by @thfroitzheim in #45
• Fix mctc-lib version to 0.4.0 by @thfroitzheim in #50
• Pin mctc-lib version to 0.4.1 by @thfroitzheim in #52
• Add error handling to solve routine by @thfroitzheim in #53
• Bump version to 0.4.0 by @thfroitzheim in #51

New Contributors

• @RMeli made their first contribution in #44

Binaries

• Dynamically linked binaries from CI.
• Statically linked binaries compiled with Intel OneAPI 2021.2.0 (ifort) on openSUSE Leap 15.5.

Full Changelog: v0.3.1...v0.4.0

v0.3.1

Bugfix release for electrostatic energy of charged systems (#25).

What's Changed

• Use actions/cache@v4 and actions/upload-artifacts@v4 by @foxtran in #36
• Update mctc-lib to latest by @foxtran in #35
• Pin mctc-lib to 0.3.2 by @awvwgk in #37
• Update cmake dependencies by @thfroitzheim in #38
• Add dedr tests for charged systems and fix the electrostatic energy by @marvinfriede in #25
• Allow finding libraries with C compiler by @awvwgk in #39
• Install LAPACK for GCC Ubuntu by @marvinfriede in #41
• Catch empty -Dcustom_libraries for custom LAPACK by @marvinfriede in #42
• Bump version to 0.3.1 by @marvinfriede in #43

New Contributors

• @foxtran made their first contribution in #36
• @thfroitzheim made their first contribution in #38
• @marvinfriede made their first contribution in #25

Binaries

• Dynamically linked binaries from CI.
• Statically linked binaries compiled with Intel OneAPI 2022.1.0 on Ubuntu 22.04.

Full Changelog: v0.3.0...v0.3.1

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

Binaries

• Dynamically linked binaries from CI.
• Statically linked binaries compiled with Intel OneAPI 2022.1.0 on Ubuntu 22.04.

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