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split make_fp and share make_fp_calculation between run and simplify #1235

Merged
merged 5 commits into from
May 30, 2023
Merged

split make_fp and share make_fp_calculation between run and simplify #1235

merged 5 commits into from
May 30, 2023

Commits on May 29, 2023

  1. refactor make_fp and share more methods between run and simplify 

    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 committed May 29, 2023
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  2. [pre-commit.ci] auto fixes from pre-commit.com hooks 

    for more information, see https://pre-commit.ci
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    pre-commit-ci[bot] committed May 29, 2023
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  3. fix tests 

    Signed-off-by: Jinzhe Zeng <jinzhe.zeng@rutgers.edu>
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    njzjz committed May 29, 2023
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  4. Merge branch 'refactor_make_fp' of github.com:njzjz/dpgen into refact… 

    …or_make_fp
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    njzjz committed May 29, 2023
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  5. remove symlink_user_forward_files which has been called in make_fp_ca… 

    …lculation
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    njzjz committed May 29, 2023
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