update the doc and examples#537
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amcadmus merged 2 commits intodeepmodeling:develfrom Apr 20, 2021
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amcadmus
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Apr 20, 2021
amcadmus
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- The examples of different descriptors are updated.
- Update the "use deepmd-kit" part of the doc
- Update the example input script according to v2 requirement
added 2 commits
April 20, 2021 11:44
Codecov Report
@@ Coverage Diff @@
## devel #537 +/- ##
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Coverage 62.15% 62.15%
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Files 74 74
Lines 6220 6220
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Hits 3866 3866
Misses 2354 2354 Continue to review full report at Codecov.
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gzq942560379
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Sep 1, 2021
update the doc and examples
njzjz
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Sep 21, 2023
Change-Id: I17774bee345634e4e72bd783e8112eefaaf9f0d3 Co-authored-by: Zhengju Sha <jenny@bytedance.com>
njzjz
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Sep 21, 2023
* fix typo in github actions release to conda * Get from_poscar_path only when from_poscar is true (deepmodeling#537) Change-Id: I17774bee345634e4e72bd783e8112eefaaf9f0d3 Co-authored-by: Zhengju Sha <jenny@bytedance.com> * fix dispatcher bugs in autotest run Change-Id: I0e48ec74d0a0d0d6c26988c6e8c28428a362b5d9 Co-authored-by: Han Wang <amcadmus@gmail.com> Co-authored-by: felix5572 <felix5572@github.com> Co-authored-by: Zhengju Sha <jenny@bytedance.com>
njzjz
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Sep 21, 2023
* fix typo in github actions release to conda * Get from_poscar_path only when from_poscar is true (deepmodeling#537) Change-Id: I17774bee345634e4e72bd783e8112eefaaf9f0d3 Co-authored-by: Zhengju Sha <jenny@bytedance.com> * adapt different trust level for different sys_configs Co-authored-by: Han Wang <amcadmus@gmail.com> Co-authored-by: felix5572 <felix5572@github.com> Co-authored-by: shazj99 <shazj99@gmail.com> Co-authored-by: Zhengju Sha <jenny@bytedance.com>
njzjz
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Sep 21, 2023
…lax step (deepmodeling#631) * fix typo in github actions release to conda * Get from_poscar_path only when from_poscar is true (deepmodeling#537) Change-Id: I17774bee345634e4e72bd783e8112eefaaf9f0d3 Co-authored-by: Zhengju Sha <jenny@bytedance.com> * Add `minimize` step with `fix 1 all box/relax tri 0.0` Co-authored-by: Han Wang <amcadmus@gmail.com> Co-authored-by: felix5572 <felix5572@github.com> Co-authored-by: shazj99 <shazj99@gmail.com> Co-authored-by: Zhengju Sha <jenny@bytedance.com> Co-authored-by: Han Wang <wang_han@iapcm.ac.cn>
njzjz
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Sep 21, 2023
* fix typo in github actions release to conda * Get from_poscar_path only when from_poscar is true (deepmodeling#537) Change-Id: I17774bee345634e4e72bd783e8112eefaaf9f0d3 Co-authored-by: Zhengju Sha <jenny@bytedance.com> * Fix QE pwscf AssertionError details in deepmodeling/dpgen#683 Co-authored-by: Han Wang <amcadmus@gmail.com> Co-authored-by: felix5572 <felix5572@github.com> Co-authored-by: shazj99 <shazj99@gmail.com> Co-authored-by: Zhengju Sha <jenny@bytedance.com> Co-authored-by: Han Wang <wang_han@iapcm.ac.cn>
njzjz
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Sep 21, 2023
* fix typo in github actions release to conda * Get from_poscar_path only when from_poscar is true (deepmodeling#537) Change-Id: I17774bee345634e4e72bd783e8112eefaaf9f0d3 Co-authored-by: Zhengju Sha <jenny@bytedance.com> * feature: merge run.py * fix:fix syntax bug * fix summary ratio bug * fix: fix bug of var(calypso_run_opt_path) not defined * reorganize code v1 * add: add unittest * add: add some explainations of dp+calypso in README.md * change a little bit in readme.md * change position of function * add deepmd-kit>=2.0.1 install_require in setup.py * test failed cause no tensorflow module so add tensorflow in setup.py * calc model devi in command line * fix some small bugs of modd and PBS script of cpu * fix unittest * delete parse_input.dat * fix unittest * first reorganization * secord reorganization * fix bugs * fix: fix bugs in modd_calypso.py write_modd.py and run.py * change functions name and fix bugs * remove modd_calypso.py * remove: remove modd_calypso.py * remove some useless outputs * restore dispatcher/PBS.py * refactor: make some changes in calypso related code - rename model_devi_calypso.py run_calypso.py - rename calypso.py make_calypso.py - add new file calypso_check_outcar.py calypso_run_opt.py - add new file calypso_run_model_devi.py - delete write_modd.py - modify README.md and run.py * refactor: move calypso main code(run.py) into run_calypso.py and modify test_calypso.py * docs: modify README.md related to CALYPSO * delete some useless comments in run.py * add write_model_devi_out function into make_calypso.py for passing unittest * fix a spelling mistake in calypso_run_opt.py (famx -> fmax) * change runopt script's name from run_opt.py to calypso_run_opt.py and fix bug in runopt script * fix unittest Co-authored-by: Han Wang <amcadmus@gmail.com> Co-authored-by: felix5572 <felix5572@github.com> Co-authored-by: shazj99 <shazj99@gmail.com> Co-authored-by: Zhengju Sha <jenny@bytedance.com> Co-authored-by: Han Wang <wang_han@iapcm.ac.cn>
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