Gaussian v2 parser #1595
Open
Gaussian v2 parser #1595
Conversation
This file contains hidden or bidirectional Unicode text that may be interpreted or compiled differently than what appears below. To review, open the file in an editor that reveals hidden Unicode characters.
Learn more about bidirectional Unicode characters
for more information, see https://pre-commit.ci
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #1595 +/- ##
==========================================
+ Coverage 12.07% 12.67% +0.59%
==========================================
Files 110 111 +1
Lines 16818 17095 +277
==========================================
+ Hits 2031 2167 +136
- Misses 14787 14928 +141 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
|
berquist
requested changes
May 13, 2025
Comment on lines
+96
to
+105
| if line[5:33] == "Natural Orbital Coefficients": | ||
| parsed_atombasis = natural_orbital_single_spin_parsing(file_handler) | ||
| return {atombasis.__name__: parsed_atombasis} | ||
|
|
||
| if line[5:39] == "Alpha Natural Orbital Coefficients": | ||
| parsed_atombasis = natural_orbital_single_spin_parsing(file_handler) | ||
| return {atombasis.__name__: parsed_atombasis} | ||
| if line[5:38] == "Beta Natural Orbital Coefficients": | ||
| parsed_atombasis = natural_orbital_single_spin_parsing(file_handler) | ||
| return {atombasis.__name__: parsed_atombasis} |
There was a problem hiding this comment.
I would combine these three into a single conditional.
| this_dispersionenergies.append(dispersion) | ||
| return {dispersionenergies.__name__: np.array(this_dispersionenergies)} | ||
| return None | ||
| # The geometry convergence targets and values are printed in a table, with the legends |
There was a problem hiding this comment.
Stray comment from Psi4 section
Sign up for free
to join this conversation on GitHub.
Already have an account?
Sign in to comment
Add this suggestion to a batch that can be applied as a single commit.
This suggestion is invalid because no changes were made to the code.
Suggestions cannot be applied while the pull request is closed.
Suggestions cannot be applied while viewing a subset of changes.
Only one suggestion per line can be applied in a batch.
Add this suggestion to a batch that can be applied as a single commit.
Applying suggestions on deleted lines is not supported.
You must change the existing code in this line in order to create a valid suggestion.
Outdated suggestions cannot be applied.
This suggestion has been applied or marked resolved.
Suggestions cannot be applied from pending reviews.
Suggestions cannot be applied on multi-line comments.
Suggestions cannot be applied while the pull request is queued to merge.
Suggestion cannot be applied right now. Please check back later.
This implements all of the currently implemented V2 attributes except
mocoeffsandatomchargesfor Gaussian