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Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
| 'err msg', err, '\n' | ||
| ) | ||
| # convert the output to deepmd/npy format | ||
| sys = dpdata.LabeledSystem(gaussian_output_name, fmt='gaussian/log') |
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Does dpdata assume nopbc for gaussian/log?
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Yes, and it also assumes nopbc for the input file. However, Gaussian does support the PBC condition. PBC should be implemented in dpdata.
Codecov ReportAttention: Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## master #100 +/- ##
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+ Coverage 71.81% 72.05% +0.23%
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Files 65 66 +1
Lines 2743 2788 +45
==========================================
+ Hits 1970 2009 +39
- Misses 773 779 +6 ☔ View full report in Codecov by Sentry. |
| conf_frame=system, | ||
| inputs=inputs, | ||
| ) | ||
|
|
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assert gaussian_input_name is generated and in the right place?
wanghan-iapcm
approved these changes
Dec 22, 2022
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Fix #99.