psi-rking / optking

optking: A molecular geometry optimization program
BSD 3-Clause "New" or "Revised" License
20 stars 14 forks source link

Stabilize coordinate back-transformations. #85

Closed psi-rking closed 1 year ago

psi-rking commented 1 year ago

Reduce threshold for inversion of G matrix in coordinate back-transformation.

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 100.00% and project coverage change: +0.06 :tada:

Comparison is base (3b9badf) 83.61% compared to head (1e7abd3) 83.68%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #85 +/- ## ========================================== + Coverage 83.61% 83.68% +0.06% ========================================== Files 35 35 Lines 6812 6820 +8 ========================================== + Hits 5696 5707 +11 + Misses 1116 1113 -3 ``` | [Impacted Files](https://app.codecov.io/gh/psi-rking/optking/pull/85?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Rollin+King) | Coverage Δ | | |---|---|---| | [optking/addIntcos.py](https://app.codecov.io/gh/psi-rking/optking/pull/85?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Rollin+King#diff-b3B0a2luZy9hZGRJbnRjb3MucHk=) | `74.59% <ø> (ø)` | | | [optking/loggingconfig.py](https://app.codecov.io/gh/psi-rking/optking/pull/85?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Rollin+King#diff-b3B0a2luZy9sb2dnaW5nY29uZmlnLnB5) | `100.00% <ø> (ø)` | | | [optking/convcheck.py](https://app.codecov.io/gh/psi-rking/optking/pull/85?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Rollin+King#diff-b3B0a2luZy9jb252Y2hlY2sucHk=) | `98.03% <100.00%> (ø)` | | | [optking/displace.py](https://app.codecov.io/gh/psi-rking/optking/pull/85?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Rollin+King#diff-b3B0a2luZy9kaXNwbGFjZS5weQ==) | `86.44% <100.00%> (ø)` | | | [optking/linearAlgebra.py](https://app.codecov.io/gh/psi-rking/optking/pull/85?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Rollin+King#diff-b3B0a2luZy9saW5lYXJBbGdlYnJhLnB5) | `71.23% <100.00%> (+1.36%)` | :arrow_up: | | [optking/molsys.py](https://app.codecov.io/gh/psi-rking/optking/pull/85?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Rollin+King#diff-b3B0a2luZy9tb2xzeXMucHk=) | `80.38% <100.00%> (+0.17%)` | :arrow_up: | | [optking/optimize.py](https://app.codecov.io/gh/psi-rking/optking/pull/85?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Rollin+King#diff-b3B0a2luZy9vcHRpbWl6ZS5weQ==) | `89.31% <100.00%> (+0.46%)` | :arrow_up: | | [optking/optparams.py](https://app.codecov.io/gh/psi-rking/optking/pull/85?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Rollin+King#diff-b3B0a2luZy9vcHRwYXJhbXMucHk=) | `78.55% <100.00%> (+0.05%)` | :arrow_up: | | [optking/testB.py](https://app.codecov.io/gh/psi-rking/optking/pull/85?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=Rollin+King#diff-b3B0a2luZy90ZXN0Qi5weQ==) | `92.03% <100.00%> (+0.07%)` | :arrow_up: |

:umbrella: View full report in Codecov by Sentry.
:loudspeaker: Do you have feedback about the report comment? Let us know in this issue.