Commit 9751a056 authored by Jens Jørgen Mortensen's avatar Jens Jørgen Mortensen

Merge branch 'master' of gitlab.com:gpaw/gpaw

parents 0bbe4d7c 6ac6255b
Pipeline #97543160 passed with stage
in 3 minutes and 15 seconds
......@@ -34,6 +34,9 @@ def hook(parser, args):
if extra:
args.arguments = extra
if args.command == 'python':
args.traceback = True
if hasattr(args, 'dry_run'):
N = int(args.dry_run)
if N:
......
......@@ -158,7 +158,8 @@ class SCFLoop:
denserr = errors['density']
assert denserr is not None
if denserr is None or np.isinf(denserr) or denserr == 0 or nvalence == 0:
if (denserr is None or np.isinf(denserr) or denserr == 0 or
nvalence == 0):
denserr = ''
else:
denserr = '%+.2f' % (ln(denserr / nvalence) / ln(10))
......@@ -181,7 +182,9 @@ class SCFLoop:
denserr), end='')
if self.max_errors['force'] < np.inf:
if errors['force'] < np.inf:
if errors['force'] == 0:
log(' -oo', end='')
elif errors['force'] < np.inf:
log(' %+.2f' %
(ln(errors['force'] * Ha / Bohr) / ln(10)), end='')
else:
......
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