Releases: grimme-lab/CPCM-X
Releases · grimme-lab/CPCM-X
v1.0.0
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.