* Fixed an issue with the Dreiding forcefield where having no hydrogen bonds in the system caused a crash.
2025.3.17
2025.3.16
* Added support for the Dreiding forcefield. * Added standard support for structure handling * Added the RMSD between initial and final structues in minimization, and expanded the possible minimizers and results from minimization.
2025.2.7
* Encountered problems with the OpenMPI version of LAMMPS and with the installation of OpenKIM, so fixed the CONDA environment file to correct. * Changed logging at the INFO level to DEBUG to reduce the output when using geomeTRIC.
2024.8.22 -- Bugfix: error in number of cores. * Fixed an error if options for number of cores were strings, not numbers.
2024.7.31
* There was an issue saving the pressure and volume as properties due to a mismatch in the names used. This has been corrected. * Improved how the code determines the number of processors to use for parallel runs, giving salience to the number of atoms in the system, but limiting to the LAMMPS and global limits on numbers of cores as well as the hardware available.
2024.7.25
* Bugfix: Fixed issue with the initial seamm.ini file, created if it is missing from the installation. * Added the ability to set the number of points in the trajectories rather than the sampling rate. * Added diagnositic information and timings to available results.