deepmodeling / dpgen2

2nd generation of the Deep Potential GENerator
https://docs.deepmodeling.com/projects/dpgen2/
GNU Lesser General Public License v3.0
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Implement customized lmp and plm template task group #156

Closed wanghan-iapcm closed 1 year ago

wanghan-iapcm commented 1 year ago

this task group allows user to run shell commands to generate template lammps tasks. For example, one runs scripts to subtract CVs from a configuration and generate metadynamics tasks for that configuration.

codecov[bot] commented 1 year ago

Codecov Report

Patch coverage: 96.69% and project coverage change: +0.25% :tada:

Comparison is base (f90dc2b) 87.80% compared to head (4b1d859) 88.05%.

Additional details and impacted files ```diff @@ Coverage Diff @@ ## master #156 +/- ## ========================================== + Coverage 87.80% 88.05% +0.25% ========================================== Files 79 80 +1 Lines 3846 3961 +115 ========================================== + Hits 3377 3488 +111 - Misses 469 473 +4 ``` | [Files Changed](https://app.codecov.io/gh/deepmodeling/dpgen2/pull/156?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=deepmodeling) | Coverage Δ | | |---|---|---| | [dpgen2/op/prep\_lmp.py](https://app.codecov.io/gh/deepmodeling/dpgen2/pull/156?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=deepmodeling#diff-ZHBnZW4yL29wL3ByZXBfbG1wLnB5) | `100.00% <ø> (ø)` | | | [...oration/task/customized\_lmp\_template\_task\_group.py](https://app.codecov.io/gh/deepmodeling/dpgen2/pull/156?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=deepmodeling#diff-ZHBnZW4yL2V4cGxvcmF0aW9uL3Rhc2svY3VzdG9taXplZF9sbXBfdGVtcGxhdGVfdGFza19ncm91cC5weQ==) | `95.23% <95.23%> (ø)` | | | [dpgen2/entrypoint/submit.py](https://app.codecov.io/gh/deepmodeling/dpgen2/pull/156?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=deepmodeling#diff-ZHBnZW4yL2VudHJ5cG9pbnQvc3VibWl0LnB5) | `68.70% <100.00%> (-0.23%)` | :arrow_down: | | [dpgen2/exploration/task/\_\_init\_\_.py](https://app.codecov.io/gh/deepmodeling/dpgen2/pull/156?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=deepmodeling#diff-ZHBnZW4yL2V4cGxvcmF0aW9uL3Rhc2svX19pbml0X18ucHk=) | `100.00% <100.00%> (ø)` | | | [...n2/exploration/task/make\_task\_group\_from\_config.py](https://app.codecov.io/gh/deepmodeling/dpgen2/pull/156?src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=deepmodeling#diff-ZHBnZW4yL2V4cGxvcmF0aW9uL3Rhc2svbWFrZV90YXNrX2dyb3VwX2Zyb21fY29uZmlnLnB5) | `97.59% <100.00%> (+1.51%)` | :arrow_up: |

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