Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Improved ESS troubleshooting #147

Merged
merged 4 commits into from
Jul 26, 2019
Merged

Improved ESS troubleshooting #147

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
4 commits
Select commit Hold shift + click to select a range
e675cf3
Modified default conformer levels
alongd Jul 26, 2019
346b0b1
Elaborated l401.exe Gaussian crush reason in Job
alongd Jul 26, 2019
7aa117f
Improved troubleshooting algorithm
alongd Jul 26, 2019
6f39e52
Tests: Adaptations to main and scheduler tests
alongd Jul 26, 2019
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
3 changes: 2 additions & 1 deletion arc/job/job.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -913,7 +913,8 @@ def _check_job_ess_status(self):
reason = 'During the optimization process, either the standard orientation ' \
'or the point group of the molecule has changed.'
elif 'l401.exe' in line:
reason = 'The projection from the old to the new basis set has failed.'
reason = '"Basis set data is not on the checkpoint file", or' \
' "The projection from the old to the new basis set has failed."'
elif 'malloc failed' in line or 'galloc' in line:
reason = 'Memory allocation failed (did you ask for too much?)'
elif 'A SYNTAX ERROR WAS DETECTED' in line:
Expand Down
4 changes: 2 additions & 2 deletions arc/mainTest.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -52,8 +52,8 @@ def test_as_dict(self):
arc_species_list=[spc1], level_of_theory='ccsd(t)-f12/cc-pvdz-f12//b3lyp/6-311+g(3df,2p)')
restart_dict = arc0.as_dict()
expected_dict = {'composite_method': '',
'conformer_level': 'b97d3/6-31+g(d,p)',
'ts_guess_level': 'b97d3/6-31+g(d,p)',
'conformer_level': 'b3lyp/6-31g(d,p) empiricaldispersion=gd3bj',
'ts_guess_level': 'b3lyp/6-31g(d,p) empiricaldispersion=gd3bj',
'opt_level': 'b3lyp/6-311+g(3df,2p)',
'freq_level': 'b3lyp/6-311+g(3df,2p)',
'freq_scale_factor': 0.967,
Expand Down
Loading