Devel #18
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Devel #18
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Merge devel into master
fix typo in github actions release to conda
Change-Id: I17774bee345634e4e72bd783e8112eefaaf9f0d3 Co-authored-by: Zhengju Sha <[email protected]>
* Fix bug in make_submission of Auto-test
* update abacus_scf * add new parameters in test cases * add assertion info
* Add ase, custodian, GromacsWrapper in conda packages.
* add lebesgue ch4 example * fix readme nad machine file * fix machine.json
Change-Id: I26e8f7120703f131ffb005e4c0c927c108821ae0 Co-authored-by: Zhengju Sha <[email protected]>
…ew dpdispatcher (#582)
* model_devi_clean_traj support buffer * fix clean index * update readme
* fix bug issue:597 * fix energies mismatch bug for dpdata cp2k unittest * fix issue 597
* bump dpdata version to 0.2.4 * fix AssertionErrors in TestPostGaussian (#5) * fix bug issue:597 (#598) (#6) * fix bug issue:597 * fix energies mismatch bug for dpdata cp2k unittest * fix issue 597 Co-authored-by: Yongbin Zhuang <[email protected]> Co-authored-by: Han Wang <[email protected]> Co-authored-by: Jinzhe Zeng <[email protected]> Co-authored-by: Han Wang <[email protected]> Co-authored-by: Yongbin Zhuang <[email protected]>
Change-Id: I12cc467e5956a5deb29ac4bd43719db1c0ef8942 Co-authored-by: Zhengju Sha <[email protected]>
* fix typo in github actions release to conda * Get from_poscar_path only when from_poscar is true (#537) Change-Id: I17774bee345634e4e72bd783e8112eefaaf9f0d3 Co-authored-by: Zhengju Sha <[email protected]> * adapt different trust level for different sys_configs Co-authored-by: Han Wang <[email protected]> Co-authored-by: felix5572 <[email protected]> Co-authored-by: shazj99 <[email protected]> Co-authored-by: Zhengju Sha <[email protected]>
currently, only count the #atoms of the first element when evaluating E-per-atom;
if kspacing is provided in json, will in fact use KSPACING=1 (default) to cal
* model_devi | sort models in default&support user-defined order current behavior: 1）the list of models written in input.lammps for model_devi is created by "glob" without "sort" --> may give different (random) orders in different machine environments --> would randomly alter the model being used to sample configurations (always use the first model written in imput.lammps) ---> could lead to unexpected performance, such as, when using together with "model_devi_activation_func" that allows four models to be nonequivalent. 2）when preparing input.lammps from iuser-provided template, the line begin with "pair_style deepmd" will be overwritten by dpgen, thus overwrites the user defined order of models ---> could lead to unexpected performance, such as, when using together with "model_devi_activation_func" that allows four models to be nonequivalent and users indeed expected a specific order of models. changes: 1）sorted the list of models in default, thus always use graph.000.pb to sample configurations; 2）check weather user writes the full line of begin with "pair_style deepmd" (by checking the length), if yes, leave it be; if not, overwrites with the default settings (use graph.000.pb to sample); besides, the original error trigger is retained if key words "pair_style deepmd" are not provided in the template. * adjust space/tab * adjust annotation
Merge recent devel into master
bug introduced by pr#611 list.sum() --> sum(list)
* delete unnecessary files * remove ABACUS codes in relabel.py, fix test files. * Add files via upload * Add files via upload * added abacus interface for init_bulk * modify abacus init_bulk interface in accordance with earlier prs * Add files via upload * Add files via upload * Add files via upload * Add files via upload * Update test_coll_abacus.py * Update README.md * replace STRU_unit functions with poscar_unit functions plus dpdata conversion * added relax_kspacing and md_kspacing for KPT generation. Co-authored-by: LiuRenxi <[email protected]>
…lax step (#631) * fix typo in github actions release to conda * Get from_poscar_path only when from_poscar is true (#537) Change-Id: I17774bee345634e4e72bd783e8112eefaaf9f0d3 Co-authored-by: Zhengju Sha <[email protected]> * Add `minimize` step with `fix 1 all box/relax tri 0.0` Co-authored-by: Han Wang <[email protected]> Co-authored-by: felix5572 <[email protected]> Co-authored-by: shazj99 <[email protected]> Co-authored-by: Zhengju Sha <[email protected]> Co-authored-by: Han Wang <[email protected]>
* pwscf gamma sampling; fix loc_frame conflict * pwscf gamma sampling; fix the conflict between loc_frame descriptor and automatic sel label generation Co-authored-by: Pinchen Xie <[email protected]>
* Update simplify.py Compatibility for api > 1.0 * Update simplify.py fix the bug when multiple suffix applied, dp test obmit the middle ones and keep the last one, which lead to conflicts in dp test outputs. e.g.: dp test request 4 files: details.0.e.out details.1.e.out details.2.e.out details.3.e.out; actually output 1 file: details.e.out * Update simplify.py import function LooseVersion for API > 1.0
* Change mv to cp when downloading softlinks. * Add explanations relevant to POTCAR's examples. * Fix CH4's vasp-md INCAR example. * Fix bug in make_submission of Auto-test * Add ase, custodian, GromacsWrapper in conda packages. * Fix bug of fp_task_min * Add gromacswrapper to conda recipe * Revert "Fix bug of fp_task_min" This reverts commit 8d7f8a7. * Add numkit recipe * Add `convert_mdata` definition to fix simplify bug. * Debug info * Debug info * Fix bug in autotest * Check autotest confdir * Debug autotest command * Change run_task to [run_task] * Combining tasks together in common_equi * Combining dispatcher in common_equi * Delete debugging info. * Delete irrelevant conda file * Fix bug in common_equi * Add error log in common_prop
(cherry picked from commit 1f1a39c)
Merge master into devel
old keyword "stop_batch" -> new keyword "numb_steps"
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