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[Feature Request] _dpgen simplify with ABACUS_ #1222

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AroundPeking opened this issue May 16, 2023 · 1 comment · Fixed by #1235
Closed

[Feature Request] _dpgen simplify with ABACUS_ #1222

AroundPeking opened this issue May 16, 2023 · 1 comment · Fixed by #1235
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enhancement New feature or request

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@AroundPeking
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Summary

"dpgen simplify" do not support ABACUS fp calculation.

Detailed Description

When I wanna utilize concurrent algorithm to simplify an existing dataset, it is found that "dpgen simplify" only supports VASP/gaussian fp software. I wonder that you could develop interface with ABACUS, while "dpgen run" have already supported ABACUS.

In ....../dpgen/dpgen/simplify/simplify.py:
b2b6cdd7fbe6080e17ab1d2c69462d0
njzjz added a commit to njzjz/dpgen that referenced this issue May 29, 2023
@njzjz
refactor make_fp and share more methods between run and simplify
c391be7 
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>
@njzjz njzjz mentioned this issue May 29, 2023
Merged
@njzjz njzjz linked a pull request May 29, 2023 that will close this issue
split make_fp and share make_fp_calculation between run and simplify #1235
Merged
wanghan-iapcm pushed a commit that referenced this issue May 30, 2023
@njzjz @pre-commit-ci
split make_fp and share make_fp_calculation between run and simplify (
bd9a72e 
#1235)

Fix #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 splits the method into two independent methods,
`make_fp_configs` and `make_fp_calculation`. Run and simplify have their
own `make_fp_configs`, but share the same `make_fp_calculation`.

The existing 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>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>
@njzjz
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njzjz commented Jun 1, 2023

Resolved in #1235.

@njzjz njzjz closed this as completed Jun 1, 2023
@njzjz njzjz added enhancement New feature or request and removed new feature labels Oct 30, 2023
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split make_fp and share make_fp_calculation between run and simplify njzjz/dpgen
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@njzjz @AroundPeking