* Corrected an issue running LAMMPS via Python, intorduced in the new scheme for executing. It ignored parallelism.
2024.3.21
* Fully support ~/SEAMM/lammps.ini * Updated to new installer * Support for Conda and Docker installation.
2024.1.18 -- Restructured to support running in containers.
2023.11.7
* A property, such as the total energy, can be a constant over an MD run due to precision of the trajectory. This caused errors because the autocorrelation function is not defined. These cases are now detected and the ACF not calculated for them.
2023.11.6
* Due to change in input file name.
2023.9.6
* There was a problem with getting the final coordinates from a dump file. * Added saving and reusing velocities so now a second LAMMPS step will by default use the velocities from the previous step, which is what you would expect.
2023.8.31
2023.8.27 -- Added support for tabulated angle potentials. * Support for the CL&P-OPLSAA potential for octahedral PF6-