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.

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

adding resonance for adsorbates #2511

Open
wants to merge 6 commits into
base: main
Choose a base branch
from

add tests and fix pathfinderTest

53afb85
Select commit
Failed to load commit list.
Open

adding resonance for adsorbates #2511

add tests and fix pathfinderTest
53afb85
Select commit
Failed to load commit list.
Codecov / codecov/patch failed Mar 6, 2024 in 1s

31.32% of diff hit (target 55.32%)

View this Pull Request on Codecov

31.32% of diff hit (target 55.32%)

Annotations

Check warning on line 1551 in rmgpy/data/thermo.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/data/thermo.py#L1551

Added line #L1551 was not covered by tests

Check warning on line 1574 in rmgpy/data/thermo.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/data/thermo.py#L1574

Added line #L1574 was not covered by tests

Check warning on line 1600 in rmgpy/data/thermo.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/data/thermo.py#L1599-L1600

Added lines #L1599 - L1600 were not covered by tests

Check warning on line 133 in rmgpy/molecule/fragment.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/fragment.py#L133

Added line #L133 was not covered by tests

Check warning on line 2093 in rmgpy/molecule/fragment.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/fragment.py#L2093

Added line #L2093 was not covered by tests

Check warning on line 2096 in rmgpy/molecule/fragment.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/fragment.py#L2096

Added line #L2096 was not covered by tests

Check warning on line 2762 in rmgpy/molecule/molecule.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/molecule.py#L2762

Added line #L2762 was not covered by tests

Check warning on line 2770 in rmgpy/molecule/molecule.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/molecule.py#L2767-L2770

Added lines #L2767 - L2770 were not covered by tests

Check warning on line 484 in rmgpy/molecule/pathfinder.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/pathfinder.py#L484

Added line #L484 was not covered by tests

Check warning on line 495 in rmgpy/molecule/pathfinder.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/pathfinder.py#L495

Added line #L495 was not covered by tests

Check warning on line 497 in rmgpy/molecule/pathfinder.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/pathfinder.py#L497

Added line #L497 was not covered by tests

Check warning on line 506 in rmgpy/molecule/pathfinder.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/pathfinder.py#L499-L506

Added lines #L499 - L506 were not covered by tests

Check warning on line 508 in rmgpy/molecule/pathfinder.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/pathfinder.py#L508

Added line #L508 was not covered by tests

Check warning on line 510 in rmgpy/molecule/pathfinder.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/pathfinder.py#L510

Added line #L510 was not covered by tests

Check warning on line 521 in rmgpy/molecule/pathfinder.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/pathfinder.py#L521

Added line #L521 was not covered by tests

Check warning on line 523 in rmgpy/molecule/pathfinder.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/pathfinder.py#L523

Added line #L523 was not covered by tests

Check warning on line 534 in rmgpy/molecule/pathfinder.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/pathfinder.py#L525-L534

Added lines #L525 - L534 were not covered by tests

Check warning on line 536 in rmgpy/molecule/pathfinder.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/pathfinder.py#L536

Added line #L536 was not covered by tests

Check warning on line 122 in rmgpy/molecule/resonance.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/resonance.py#L119-L122

Added lines #L119 - L122 were not covered by tests

Check warning on line 1132 in rmgpy/molecule/resonance.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/resonance.py#L1132

Added line #L1132 was not covered by tests

Check warning on line 1140 in rmgpy/molecule/resonance.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/resonance.py#L1138-L1140

Added lines #L1138 - L1140 were not covered by tests

Check warning on line 1142 in rmgpy/molecule/resonance.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/resonance.py#L1142

Added line #L1142 was not covered by tests

Check warning on line 1145 in rmgpy/molecule/resonance.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/resonance.py#L1144-L1145

Added lines #L1144 - L1145 were not covered by tests

Check warning on line 1150 in rmgpy/molecule/resonance.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/resonance.py#L1147-L1150

Added lines #L1147 - L1150 were not covered by tests

Check warning on line 1162 in rmgpy/molecule/resonance.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/resonance.py#L1152-L1162

Added lines #L1152 - L1162 were not covered by tests