WIP: Espresso calculator profile
Calculator profile for Quantum Espresso following Ask's workshop template
Wouldn't it be more user-friendly if the plain environment variable ESPRESSO_HOME
is set by the user, instead of ASE_ESPRESSO_COMMAND
? Is it important that the user can specify 'mprirun -n 4 /../pw.x', or something else on the executable?
The version is fetched by calling pw.x. I'm not sure if there's a better way to do this.