ichor.hpc.molecular_dynamics package
Submodules
ichor.hpc.molecular_dynamics.amber module
ichor.hpc.molecular_dynamics.cp2k module
- submit_cp2k(input_file: str | Path, system_name: str, temperature: int, nsteps: int, method: str = 'BLYP', basis_set: str = '6-31G*', molecular_charge: int = 0, spin_multiplicity: int = 1, ncores=2) JobID
Submits a CP2K job to a compute node.
- Parameters:
input_file – A XYZ (.xyz) or GJF (.gjf) file that contains the starting geometry.
system_name – The name of the chemical system
temperature – The temperature at which to run the simulation
nsteps – The number of timeteps to run the simulation for
method – The method which to use for the simulation, defaults to “BLYP”
basis_set – The basis set which to use for the simulation, defaults to “6-31G*”
molecular_charge – The charge of the system, defaults to 0
spin_multiplicity – The spin multiplicity of the system, defaults to 1
ncores – The number of cores to use for the simulation, defaults to 2
- Raises:
ValueError – If incorrect filetype (not xyz or gjf) is passed in
- Returns:
An object containing information for the submitted job
- Return type: