discriminate frames with virials labels in Multisystem class
Sometimes we came across with multisystem (such as quip/gap/xyz format files) which has both frames with virials labels and frames without virials labels. The current implementation of the Multisystems class will lead to error message:
RuntimeError: system has virial, but this does not
But this kind of Multisystems are in fact trainable, so I identify frames with virials in Multisystems, such that Systems will have names as:
C60 C60_virials
The former represents systems with 60 carbon atoms without virials labels, the latter represents systems with 60 carbon atoms with virials labels.
Codecov Report
Merging #294 (31438f0) into devel (c0bb798) will decrease coverage by
0.03%. The diff coverage is40.00%.
@@ Coverage Diff @@
## devel #294 +/- ##
==========================================
- Coverage 81.57% 81.53% -0.04%
==========================================
Files 62 62
Lines 5244 5249 +5
==========================================
+ Hits 4278 4280 +2
- Misses 966 969 +3
| Impacted Files | Coverage Δ | |
|---|---|---|
| dpdata/plugins/ase.py | 64.51% <0.00%> (-3.29%) |
:arrow_down: |
| dpdata/system.py | 85.28% <100.00%> (+0.04%) |
:arrow_up: |
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This is a breaking change to the code that has potential influence on other codes using
dpdata.MultiSystemswith explicit formula.I do not support the merging of this PR.
Actually this change just modifies the system names in the MultiSystems frames (add "_virials" to the system names), I do not see what negative influence this change will have on other codes.