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

Build a rmgmolecule Subpackage in Place, fix rmg conda recipe, initial SimulatorInterface Efforts #2539

add requires_rms to pdep, thermo filtering, and process_new_rxns

7de8a3a
Select commit
Loading
Failed to load commit list.
Closed

Build a rmgmolecule Subpackage in Place, fix rmg conda recipe, initial SimulatorInterface Efforts #2539

add requires_rms to pdep, thermo filtering, and process_new_rxns
7de8a3a
Select commit
Loading
Failed to load commit list.
Codecov / codecov/patch succeeded Feb 2, 2024 in 1s

71.18% of diff hit (target 55.28%)

View this Pull Request on Codecov

71.18% of diff hit (target 55.28%)

Annotations

Check warning on line 69 in rmgpy/molecule/draw.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/draw.py#L68-L69

Added lines #L68 - L69 were not covered by tests

Check warning on line 446 in rmgpy/molecule/draw.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/draw.py#L446

Added line #L446 was not covered by tests

Check warning on line 1026 in rmgpy/molecule/fragment.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/fragment.py#L1025-L1026

Added lines #L1025 - L1026 were not covered by tests

Check warning on line 708 in rmgpy/molecule/inchi.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/molecule/inchi.py#L705-L708

Added lines #L705 - L708 were not covered by tests

Check warning on line 1563 in rmgpy/rmg/input.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/rmg/input.py#L1562-L1563

Added lines #L1562 - L1563 were not covered by tests

Check warning on line 718 in rmgpy/rmg/main.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/rmg/main.py#L718

Added line #L718 was not covered by tests

Check warning on line 732 in rmgpy/rmg/main.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/rmg/main.py#L732

Added line #L732 was not covered by tests

Check warning on line 844 in rmgpy/rmg/main.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/rmg/main.py#L844

Added line #L844 was not covered by tests

Check warning on line 1111 in rmgpy/rmg/main.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/rmg/main.py#L1111

Added line #L1111 was not covered by tests

Check warning on line 356 in rmgpy/rmg/model.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/rmg/model.py#L355-L356

Added lines #L355 - L356 were not covered by tests

Check warning on line 707 in rmgpy/rmg/model.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/rmg/model.py#L707

Added line #L707 was not covered by tests

Check warning on line 1147 in rmgpy/rmg/model.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/rmg/model.py#L1147

Added line #L1147 was not covered by tests

Check warning on line 1173 in rmgpy/rmg/model.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/rmg/model.py#L1170-L1173

Added lines #L1170 - L1173 were not covered by tests

Check warning on line 1186 in rmgpy/rmg/model.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/rmg/model.py#L1184-L1186

Added lines #L1184 - L1186 were not covered by tests

Check warning on line 1383 in rmgpy/rmg/model.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/rmg/model.py#L1383

Added line #L1383 was not covered by tests

Check warning on line 1391 in rmgpy/rmg/model.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/rmg/model.py#L1391

Added line #L1391 was not covered by tests

Check warning on line 1408 in rmgpy/rmg/model.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/rmg/model.py#L1408

Added line #L1408 was not covered by tests

Check warning on line 1768 in rmgpy/rmg/model.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/rmg/model.py#L1768

Added line #L1768 was not covered by tests

Check warning on line 1770 in rmgpy/rmg/model.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/rmg/model.py#L1770

Added line #L1770 was not covered by tests

Check warning on line 65 in rmgpy/rmg/reactionmechanismsimulator_reactors.py

See this annotation in the file changed.

@codecov codecov / codecov/patch

rmgpy/rmg/reactionmechanismsimulator_reactors.py#L63-L65

Added lines #L63 - L65 were not covered by tests