deepmodeling / deepmodeling/dpgen

Run dpgen with ORCA

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#308 3 comments 4 reactions 0 assignees View on GitHub
enhancement
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Python
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Description

I create this issue to track the progress.
Thank you for Anguse's guidance. @AnguseZhang
TODO:
- [x] Setup `dpgen` in our lab
- [x] add class `orca` in [dpdata](https://github.com/deepmodeling/dpdata/tree/master/dpdata)
- [ ] add ORCA [`make_fp`](https://github.com/deepmodeling/dpgen/blob/413d945b5fa278b61d6280453135e4b31dbb0178/dpgen/generator/run.py#L1654) to generate ORCA input in `dpgen`
- [ ] add example
- [ ] add unittest in [`dpdata`](https://github.com/deepmodeling/dpdata/tree/master/tests) and [`dpgen`](https://github.com/deepmodeling/dpgen/tree/master/tests)
- [x] (optional) support `SGE` dispatcher like [PBS](https://github.com/deepmodeling/dpgen/blob/master/dpgen/dispatcher/PBS.py) in `dpgen`, [SGE vs PBS](http://www.softpanorama.org/HPC/PBS_and_derivatives/Reference/pbs_command_vs_sge_commands.shtml)

cc @mapleleaf-soar @elifzeng

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