Get from_poscar_path only when from_poscar is true #537
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Change-Id: I17774bee345634e4e72bd783e8112eefaaf9f0d3
njzjz
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Sep 7, 2021
Codecov Report
@@ Coverage Diff @@
## master #537 +/- ##
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- Coverage 33.04% 33.03% -0.01%
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Files 86 86
Lines 14730 14730
==========================================
- Hits 4867 4866 -1
- Misses 9863 9864 +1
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amcadmus
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* 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 <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>
Cloudac7
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Change-Id: I17774bee345634e4e72bd783e8112eefaaf9f0d3 Co-authored-by: Zhengju Sha <jenny@bytedance.com>
Cloudac7
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* 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>
wanghan-iapcm
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Dec 2, 2021
* 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 <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>
AnguseZhang
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Feb 8, 2022
…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 <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>
wanghan-iapcm
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Apr 20, 2022
* 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 <jenny@bytedance.com> * Fix QE pwscf AssertionError details in #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>
wanghan-iapcm
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Apr 20, 2022
* 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 <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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When running init_bulk,
from_poscar_pathparam is actually not necessary iffrom_poscaris False. But now the job will fail in the absence offrom_poscar_path.Traceback (most recent call last):
File "/usr/local/bin/dpgen", line 8, in
sys.exit(main())
File "/usr/local/lib/python3.7/dist-packages/dpgen/main.py", line 175, in main
args.func(args)
File "/usr/local/lib/python3.7/dist-packages/dpgen/data/gen.py", line 702, in gen_init_bulk
out_dir = out_dir_name(jdata)
File "/usr/local/lib/python3.7/dist-packages/dpgen/data/gen.py", line 81, in out_dir_name
from_poscar_path = jdata['from_poscar_path']
KeyError: 'from_poscar_path'