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 calculations
block 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