Only process #653
Only process #653
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Module: Main
Module: Plotter
Module: Scheduler
Module: Species
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Module Functional
Module: Conformers
Module: Converter
Module: Local
Module: Mapping
Module: Parser
Module: Processor
Module: Reaction
Module: SSH
Module: trsh
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arc/plotter.py
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| plt.savefig(image_path, bbox_inches='tight') | ||
| try: | ||
| plt.savefig(image_path, bbox_inches='tight') | ||
| except FileNotFoundError: |
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functional/functional_test.py
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| This module that contains functional tests for ARC | ||
| """ | ||
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| from encodings import utf_8 |
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functional/functional_test.py
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| from encodings import utf_8 | ||
| import os | ||
| import shutil | ||
| import subprocess |
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arc/species/zmat.py
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| @@ -36,7 +36,7 @@ | |||
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| from arc.common import get_logger, is_angle_linear, key_by_val, determine_top_group_indices | |||
| from arc.exceptions import ZMatError | |||
| from arc.species.vectors import calculate_distance, calculate_angle, calculate_dihedral_angle, get_vector_length | |||
| from arc.species.vectors import calculate_param, get_vector_length | |||
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arc/species/zmat.py
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| @@ -36,7 +36,7 @@ | |||
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| from arc.common import get_logger, is_angle_linear, key_by_val, determine_top_group_indices | |||
| from arc.exceptions import ZMatError | |||
| from arc.species.vectors import calculate_distance, calculate_angle, calculate_dihedral_angle, get_vector_length | |||
| from arc.species.vectors import calculate_param, get_vector_length | |||
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arc/job/adapters/ts/kinbot_test.py
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| """ | ||
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| import os | ||
| import pytest |
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alongd
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Module: Reaction
Module: Parser
Module: Processor
Module: Conformers
Module: SSH
Module: Converter
Module: Local
Module: trsh
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Codecov Report
@@ Coverage Diff @@
## main #653 +/- ##
=======================================
Coverage 73.20% 73.21%
=======================================
Files 99 99
Lines 26359 26370 +11
Branches 5513 5516 +3
=======================================
+ Hits 19297 19306 +9
- Misses 5693 5694 +1
- Partials 1369 1370 +1
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We'd like ARC to immediately process thermo/kinetics after all relevant jobs have ended.
This PR takes us one small step closer to this goal, adding an
only_processarg to the input (restart) file, to request ARC to only process what it can and not spawn new jobs in this restart mode whenonly_processisTrue.Also, save the species adjlist if given. Some species are not read correctly in RMG (especially hyperventilate N and S containing species), which results in excluding them from the final thermo library. Here we use the user-provided adjlist (which is the best way to define these species) if given.