split make_fp and share make_fp_calculation between run and simplify
#1235
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Fix deepmodeling#1222. Currently make_fp does two things: (1) select candidates from the model_devi task; (2) make FP input file. They are in the same method. This commit splitted the method into two indepedent methods `make_fp_configs` and `make_fp_calculation`. Run and simplify have their own `make_fp_configs`, but share the same `make_fp_calculation`. A problem is that `make_fp_configs` generates different formats for different model_devi_engine. (e.g. POSCAR for lammps) We should resolve this problem in the future. Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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njzjz
changed the title
make_fp_calculation between run and simplify
njzjz
changed the title
make_fp_calculation between run and simplifymake_fp_calculation between run and simplify
Codecov ReportPatch coverage:
Additional details and impacted files@@ Coverage Diff @@
## devel #1235 +/- ##
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+ Coverage 47.22% 47.33% +0.11%
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Files 82 82
Lines 14666 14627 -39
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- Hits 6926 6924 -2
+ Misses 7740 7703 -37
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wanghan-iapcm
approved these changes
May 30, 2023
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Fix #1222.
Currently,
make_fpdoes two things: (1) select candidates from the model_devi task; (2) make FP input file. They are in the same method. This commit splits the method into two independent methods,make_fp_configsandmake_fp_calculation. Run and simplify have their ownmake_fp_configs, but share the samemake_fp_calculation.The existing problem is that
make_fp_configsgenerates different formats for different model_devi_engine. (e.g., POSCAR for lammps) We should resolve this problem in the future.