Portal: Adds single default procedure for compute
@@ -152,7 +152,7 @@ class QCPortal(object):
### Compute section
- def add_compute(self, program, method, basis, driver, options, molecule_id, return_full=False):
+ def add_compute(self, program, method, basis, driver, options, molecule_id, return_full=False, procedure="single"):
# Always a list
if isinstance(molecule_id, str):
@@ -160,6 +160,7 @@ class QCPortal(object):
payload = {
"meta": {
+ "procedure": procedure,
"driver": driver,
"program": program,
"method": method,
