Running calphy#

After the calculations are specified in the input file, calphy can be run by:

calphy -i inputfilename

The calphy command will wrap each calculation defined in the calculations block into a script and submit it based on the scheduler specified.

Alternatively, if you want to run a calculation directly from the terminal, the calphy_kernel command can be used.

calphy_kernel -i input.yaml -k 0

An extra argument -k or --kernel is required, which takes an integer argument. This argument refers to the which calculation needs to be run from the input file. For example if the calculationsblock of the input file is as follows:

calculations:
- mode: ts 
  temperature: [1200, 1400]
  pressure: [0]
  lattice: [FCC, LQD]
  repeat: [5, 5, 5]
  reference_phase: [solid, liquid]
  n_iterations: 1

Specify -k 0 will run a calculation block equivalent to:

- mode: ts 
  temperature: [1200, 1400]
  pressure: [0]
  lattice: [FCC]
  repeat: [5, 5, 5]
  reference_phase: [solid]
  n_iterations: 1

and -k 1 will run:

- mode: ts 
  temperature: [1200, 1400]
  pressure: [0]
  lattice: [LQD]
  repeat: [5, 5, 5]
  reference_phase: [liquid]
  n_iterations: 1