Devel #23
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Devel #23
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* 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
* supports non-list mdata The mdata of a task is a list of a single dict. This "list" looks useless and not clear enough. So this commit supports using the dict without a list. Note that old parameters are still supported, so no breaking changes are made. The "list" is just removed from all examples. Both list and non-list parameters are in the unittest. * fix typo
* upgrade all tasks to dpdispatcher This commit upgrades init_reaction and init_surf to use dpdispatcher * fix method args * fix typo * change the variable name from `work_dir` to `work_path`
…/EOS.py (deepmodeling#741) * update: add a new option of absolute volume in ./dpgen/auto_test/EOS.py * update: add doc in /dpgen/doc/toymodels/ * update: change the description for eos, change the doc in /dpgen/doc/toymodels/ * update: change the notice of absolute volume from print into dlog.info
Co-authored-by: LiuRenxi <[email protected]>
* generate machine parameter page for simplify and init * switching to new dargs directive
* add auto cli docs * fix typo * fix package name... * forgot to return parser * add the blank line
* fix ‘post_fp_cp2k’, add param rfailed * Update run.py
Devel revised by Kevin
* 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
* supports non-list mdata The mdata of a task is a list of a single dict. This "list" looks useless and not clear enough. So this commit supports using the dict without a list. Note that old parameters are still supported, so no breaking changes are made. The "list" is just removed from all examples. Both list and non-list parameters are in the unittest. * fix typo
* upgrade all tasks to dpdispatcher This commit upgrades init_reaction and init_surf to use dpdispatcher * fix method args * fix typo * change the variable name from `work_dir` to `work_path`
…/EOS.py (deepmodeling#741) * update: add a new option of absolute volume in ./dpgen/auto_test/EOS.py * update: add doc in /dpgen/doc/toymodels/ * update: change the description for eos, change the doc in /dpgen/doc/toymodels/ * update: change the notice of absolute volume from print into dlog.info
Co-authored-by: LiuRenxi <[email protected]>
* generate machine parameter page for simplify and init * switching to new dargs directive
* add auto cli docs * fix typo * fix package name... * forgot to return parser * add the blank line
* fix ‘post_fp_cp2k’, add param rfailed * Update run.py
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fix bugs for fcc gamma line calculations