fixed 5.2 reading of charges #857
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Now the stdout sile for siesta tries to automatically determine the used charge reading algorithm, one can still forcefully request the old-style. But if the version is 5.2 or later, it will default to the new scheme. This commit also fixes the issue of the changed column names. The stdout sile now also contains the version specification. Fixes #856 Signed-off-by: Nick Papior <[email protected]>
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Signed-off-by: Nick Papior <[email protected]>
Signed-off-by: Nick Papior <[email protected]>
| version, *spec = opt.split("-", maxsplit=1) | ||
| try: | ||
| version = tuple(int(v) for v in version.split(".")) | ||
| except BaseException: |
Check notice
Code scanning / CodeQL
Except block handles 'BaseException' Note
| "Mulliken Atomic Populations", | ||
| "Mulliken Net Atomic Populations", | ||
| ] | ||
| except BaseException: |
Check notice
Code scanning / CodeQL
Empty except Note
| "Mulliken Atomic Populations", | ||
| "Mulliken Net Atomic Populations", | ||
| ] | ||
| except BaseException: |
Check notice
Code scanning / CodeQL
Except block handles 'BaseException' Note
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## main #857 +/- ##
==========================================
- Coverage 86.98% 86.98% -0.01%
==========================================
Files 403 403
Lines 52531 52552 +21
==========================================
+ Hits 45696 45712 +16
- Misses 6835 6840 +5 ☔ View full report in Codecov by Sentry. |
Now the stdout sile for siesta tries
to automatically determine the used charge
reading algorithm, one can still forcefully
request the old-style. But if the version
is 5.2 or later, it will default
to the new scheme.
This commit also fixes the issue of the changed
column names.
The stdout sile now also contains the version
specification.
Fixes #856
docs/CHANGELOG.md