Tom Braeckevelt

Scale masses for PIMD

2

To perform thermodynamic integration between the classical and quantum partition functions, mulitple path integral molecular dynamics simulations should be performed for which the masses of the atoms are different than...

If you would like to write a trajectory to a file, you can use the save method of dataset, but this does not return a datafuture. In some use cases...

Default dtype MACEHamiltonian

3

The default dtype of macehamiltonian is float32, this is hardcoded in the parameters method of MACEHamiltonian. For certain methods, such as optimize, this default is overwritten to float64, but at...