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molmod
scalable molecular simulation
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...
### Discussed in https://github.com/molmod/psiflow/discussions/26 Originally posted by **b-mazur** May 17, 2024 I'm trying to reproduce mof_phase_transition.py example and I'm facing issue where with increasing number of cores per worker my...
The current SLURM config setup tool detects the cluster configuration quite well, but is still not very accessible for new users. If a container engine is detected, it should insert...
Some changes for an update to the latest i-PI version. Also added the functionality to sample the (N, V, $\sigma_a = 0$, T)-ensemble, where the cell volume is constrained but...
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...
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...
IPI vs ASE? see #81
Newer Python versions (I think 3.12 and up) are seriously overhauling the typing system. (Specifically interactions between type hints, `types.GenericAlias` and `inspect`) This causes the existing `serialization` module to break,...
Hi When a CP2K evaluation fails (for example convergence criteria are not met), psiflow saves the `Geometry`-object with a `nan` energy. The comment line in the extended xyz file looks...