fix post_fp_vasp and make_fp_configs for simplify #803
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instead, we should change |
| jj = 0 | ||
| for system in systems: | ||
| for subsys in system: | ||
| task_name = "task." + fp_task_fmt % (0, jj) | ||
| task_name = "task." + fp_task_fmt % (ii, jj) |
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Instead, I suggest using MultiSystems to append systems, like what dpgen2 does, so there will be no errors to add different systems.
https://github.com/deepmodeling/dpgen2/blob/008d1dfe91f3628a7039dca5d3af10c1b4bca506/dpgen2/op/collect_data.py#L67-L73
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But here has already used dpgen/dpgen/simplify/simplify.py Lines 52 to 53 in 3c6803b |
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here Lines 3135 to 3138 in 3c6803b |
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Many operations are dependent on |
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ok, I agree, although it's not a good behavior... |
Codecov Report
@@ Coverage Diff @@
## devel #803 +/- ##
==========================================
- Coverage 35.13% 35.13% -0.01%
==========================================
Files 96 96
Lines 16804 16807 +3
==========================================
+ Hits 5904 5905 +1
- Misses 10900 10902 +2
Continue to review full report at Codecov.
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deepmodeling#803 changed the behavior of sys_idx in the fp step and caused there to be lots of systems. However, it failed to try to get the batch size of these systems.
#803 changed the behavior of sys_idx in the fp step and caused there to be lots of systems. However, it failed to try to get the batch size of these systems. --------- Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
When
job.jsonis empty, it won't be generated. But post_fp_vasp will call it without checking if it exists. see [https://github.com//issues/794](issue #794)Besides, there's something wrong with naming task directories. dpdata has to append all different systems into one set, which causes
RuntimeError('systems with inconsistent formula could not be append: %s v.s. %s' % (self.uniq_formula, system.uniq_formula)). Now those problems are fixed.