refactor simplify #730
refactor simplify #730
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1. Used `dp model-devi` to calculate model deviation, instead of local calculation. Supported by deepmodeling/deepmd-kit#1618, released in v2.1.1. So the version earlier than 2.1.1 is not supported any more. 2. Assumed all systems are MultiSystems. 3. Removed energy model deviation support
Codecov Report
@@ Coverage Diff @@
## devel #730 +/- ##
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+ Coverage 33.91% 34.34% +0.42%
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Files 93 93
Lines 16562 16390 -172
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+ Hits 5617 5629 +12
+ Misses 10945 10761 -184
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Did we delete support for use_clusters? If true, we should also change the readme https://github.com/deepmodeling/dpgen/blob/05d1ac5354c888bff9cba73439fe129c7f25b10c/README.md .
It has been updated accordingly. |
* refactor simplify 1. Used `dp model-devi` to calculate model deviation, instead of local calculation. Supported by deepmodeling/deepmd-kit#1618, released in v2.1.1. So the version earlier than 2.1.1 is not supported any more. 2. Assumed all systems are MultiSystems. 3. Removed energy model deviation support * expand path when getting multisystems * let `make_train` and `run_train` expand paths * load numpy array instead * use dpdata to get nframes * fix tests * update README
* generate run arg doc from scripts This commit generates run argument documentations from scripts at runtime, so we can work on the script to improve the docs. * remove `init_multi_systems` see #730 * set repeat=True for model_devi_jobs * switch to dargs directive * switch for mdata * add extension * the current model_devi_args is indeed lammps arguments * fix error * fix error
dp model-devito calculate model deviation, instead of local calculation. Supported by add system names to model devi header deepmd-kit#1618, released in v2.1.1. So the version earlier than 2.1.1 is not supported any more.