add an error remind in dpgen_fp #903
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Describe in detail what's wrong with the INCAR in the FADs #898. Signed-off-by: Yunfan Xu <54764135+goodluck-xyz@users.noreply.github.com>
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Please set a proper title to briefly describe your PR. |
goodluck-xyz
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Please resolve conflicts. |
Signed-off-by: Yunfan Xu <54764135+goodluck-xyz@users.noreply.github.com>
Codecov Report
@@ Coverage Diff @@
## devel #903 +/- ##
==========================================
- Coverage 38.14% 38.14% -0.01%
==========================================
Files 99 99
Lines 17767 17770 +3
==========================================
+ Hits 6778 6779 +1
- Misses 10989 10991 +2
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njzjz
reviewed
Aug 23, 2022
dpgen/generator/run.py
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| @@ -3243,6 +3243,9 @@ def post_fp_vasp (iter_index, | |||
| assert(use_ele_temp) | |||
| ele_temp = job_data['ele_temp'] | |||
| all_te.append(ele_temp) | |||
| elif len(_sys) >= 2: | |||
| raise RuntimeError("The vasp parameter NSW should be set as 1") | |||
| icount+=1 | |||
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Line 3248 will not be executed when line 3247 raises an error. So I don't know the role of line 3248.
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I misunderstand the function RuntimeError(). The line 3248 should be removed.
I misunderstood the function RuntimeError(). The previous line 3248 is unnecessary. It should be removed. Signed-off-by: Yunfan Xu <54764135+goodluck-xyz@users.noreply.github.com>
njzjz
approved these changes
Aug 24, 2022
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Describe in detail what's wrong with the INCAR in the FADs #898.
The accurate error reason help the user solve the problem as soon as possible.
Signed-off-by: Yunfan Xu 54764135+goodluck-xyz@users.noreply.github.com