v1.1.0

What's Changed

• Add CMake Support by @MtoLStoN in #26
• Fix case sensitive solvents. by @MtoLStoN in #27
• Adding a basic C-API. by @MtoLStoN in #28
• ifort 2021.11.0 -> fix & update source by @Albkat in #29
• Fix Cmake Lib. by @MtoLStoN in #32
• Configure meson.build by @TyBalduf in #34
• Switch to LGPLv3 by @MtoLStoN in #36
• Include custom lapack backend as an option by @susilehtola in #39
• Fix EXE_Argparser_print_help test by @foxtran in #40
• Fix warnings by @foxtran in #41
• Update versions of actions by @foxtran in #47
• Update toml-f to version used in xTB by @foxtran in #44
• Update test-drive to version used in xTB by @foxtran in #45
• Update mstore to version used in xTB by @foxtran in #46
• Add common solvent aliases to data.f90 by @TyBalduf in #49
• Allow detection of TOML-F by @MtoLStoN in #50
• Ensure solvent aliases are all lower case by @TyBalduf in #51
• Fix format strings for LLVMFlang by @foxtran in #53
• Update only oxygene atom by @foxtran in #54
• Fix dependencies to newest version by @thfroitzheim in #56
• Bump version. by @thfroitzheim in #57

New Contributors

• @Albkat made their first contribution in #29
• @TyBalduf made their first contribution in #34
• @susilehtola made their first contribution in #39
• @foxtran made their first contribution in #40
• @thfroitzheim made their first contribution in #56

Full Changelog: v1.0.0...v1.1.0

v1.0.0

First stable version of the CPCM-X stand-alone library.

v0.7.2-beta

Despite bugfixes, this release introduces slightly improved commandline handling by giving the user the ability to choose the QC program by a simple command (--prog tm/orca/gtb) and choosing the appropriate database.

v0.7.1-beta

This updates adds a database for the isodens mode and allows users to add a custom cpcmx.toml config file in the home directory which overwrites the default configuration in the CPCM-X home directory.

v0.7.0-beta

This is a feature release. Happy testing.

• Implemented a thermodynamic correction for the gas phase
• Implemented a density based state correction to the solvation free energy
• Added the possibility to use existing calculations or cosmo files by using no driver (prog=NONE)
• Added new Databases for TM, ORCA and gTB
• Implemented a prepTM routine, omitting the need to create a control file (only needs coord now)
• Added an Isodens Mode (in development). Creates an isodens cavity using TM, calculates the averaged isodens radii and uses these averaged radii to create the SMD cavity.
• Implemeted a P-gTB Driver
• Improved Error Handling, Bugfixes, and some parameter optimization
• It's way faster now!

v0.6.0-alpha

Implemented the possibility to use ORCA instead of TURBOMOLE.
Note: There are no dedicated ORCA Parameters, so the results may differ from expected ones.

• Implemented an Orca Driver
• Implemented Orca2Cosmo subroutine for using Orca CPCM Files
• Changed Info Routines accordingly
• Small Bugfixes and improvements to printout.

v0.5.2-alpha

• QOL Improvements
• Commandline Driver
• Small Bugfixes
• Meson build interface and more accessible static linking (thanks to @awvwgk)

v0.5.0-alpha

Private alpha release for testing purposes.