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Support several CALYPSO run in different pressure in one iteration #814

Merged
merged 53 commits into from
Aug 6, 2022
Merged

Support several CALYPSO run in different pressure in one iteration #814

merged 53 commits into from
Aug 6, 2022

Commits on Feb 21, 2022

  1. feature: merge run.py

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    wangzyphysics committed Feb 21, 2022
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Commits on Feb 22, 2022

  1. fix:fix syntax bug

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    wangzyphysics committed Feb 22, 2022
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  2. fix summary ratio bug

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    wangzyphysics committed Feb 22, 2022
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Commits on Feb 24, 2022

  1. fix: fix bug of var(calypso_run_opt_path) not defined

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    wangzyphysics committed Feb 24, 2022
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Commits on Mar 1, 2022

  1. Merge branch 'deepmodeling:master' into calypso

    @wangzyphysics
    wangzyphysics authored Mar 1, 2022
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Commits on Mar 3, 2022

  1. reorganize code v1

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    wangzyphysics committed Mar 3, 2022
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  2. add: add unittest

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    wangzyphysics committed Mar 3, 2022
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Commits on Mar 4, 2022

  1. Merge branch 'calypso' of github.com:wangzyphysics/dpgen into calypso 

    Merge 'calypso' from origin into 'calypso'
    @wangzyphysics
    wangzyphysics committed Mar 4, 2022
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  2. add: add some explainations of dp+calypso in README.md

    @wangzyphysics
    wangzyphysics committed Mar 4, 2022
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  3. change a little bit in readme.md

    @wangzyphysics
    wangzyphysics committed Mar 4, 2022
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  4. change position of function

    @wangzyphysics
    wangzyphysics committed Mar 4, 2022
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  5. add deepmd-kit>=2.0.1 install_require in setup.py

    @wangzyphysics
    wangzyphysics committed Mar 4, 2022
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  6. test failed cause no tensorflow module so add tensorflow in setup.py

    @wangzyphysics
    wangzyphysics committed Mar 4, 2022
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Commits on Mar 9, 2022

  1. calc model devi in command line

    @wangzyphysics
    wangzyphysics committed Mar 9, 2022
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  2. fix some small bugs of modd and PBS script of cpu

    @wangzyphysics
    wangzyphysics committed Mar 9, 2022
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  3. fix unittest

    @wangzyphysics
    wangzyphysics committed Mar 9, 2022
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  4. delete parse_input.dat

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    wangzyphysics committed Mar 9, 2022
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Commits on Mar 10, 2022

  1. fix unittest

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    wangzyphysics committed Mar 10, 2022
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Commits on Mar 13, 2022

  1. first reorganization

    @wangzyphysics
    wangzyphysics committed Mar 13, 2022
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  2. secord reorganization

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    wangzyphysics committed Mar 13, 2022
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Commits on Mar 15, 2022

  1. fix bugs

    @wangzyphysics
    wangzyphysics committed Mar 15, 2022
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Commits on Mar 19, 2022

  1. fix: fix bugs in modd_calypso.py write_modd.py and run.py

    @wangzyphysics
    wangzyphysics committed Mar 19, 2022
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Commits on Mar 22, 2022

  1. change functions name and fix bugs

    @wangzyphysics
    wangzyphysics committed Mar 22, 2022
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  2. remove modd_calypso.py

    @wangzyphysics
    wangzyphysics committed Mar 22, 2022
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  3. remove: remove modd_calypso.py

    @wangzyphysics
    wangzyphysics committed Mar 22, 2022
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  4. remove some useless outputs

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    wangzyphysics committed Mar 22, 2022
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  5. restore dispatcher/PBS.py

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    wangzyphysics committed Mar 22, 2022
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Commits on Mar 23, 2022

  1. 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
    @wangzyphysics
    wangzyphysics committed Mar 23, 2022
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  2. refactor: move calypso main code(run.py) into run_calypso.py and modi… 

    …fy test_calypso.py
    @wangzyphysics
    wangzyphysics committed Mar 23, 2022
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  3. docs: modify README.md related to CALYPSO

    @wangzyphysics
    wangzyphysics committed Mar 23, 2022
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Commits on Mar 24, 2022

  1. delete some useless comments in run.py

    @wangzyphysics
    wangzyphysics committed Mar 24, 2022
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  2. add write_model_devi_out function into make_calypso.py for passing un… 

    …ittest
    @wangzyphysics
    wangzyphysics committed Mar 24, 2022
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Commits on Mar 26, 2022

  1. fix a spelling mistake in calypso_run_opt.py (famx -> fmax)

    @wangzyphysics
    wangzyphysics committed Mar 26, 2022
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  2. change runopt script's name from run_opt.py to calypso_run_opt.py and… 

    … fix bug in runopt script
    @wangzyphysics
    wangzyphysics committed Mar 26, 2022
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Commits on Mar 31, 2022

  1. fix unittest

    @wangzyphysics
    wangzyphysics committed Mar 31, 2022
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Commits on Jul 18, 2022

  1. make vsc mode work for any situation

    @wangzyphysics
    wangzyphysics committed Jul 18, 2022
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Commits on Jul 21, 2022

  1. feat: one iter can run different calypso loop in different pressure

    @wangzyphysics
    wangzyphysics committed Jul 21, 2022
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  2. Merge branch 'calypso' into devel 

    Conflicts:
	.gitignore
	README.md
	dpgen/generator/lib/make_calypso.py
	dpgen/generator/lib/run_calypso.py
	dpgen/generator/run.py
	tests/generator/test_calypso.py
    @wangzyphysics
    wangzyphysics committed Jul 21, 2022
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Commits on Jul 22, 2022

  1. write model_devi_jobs[current_iter] into cur_jobs.json and modify a c… 

    …omment
    @wangzyphysics
    wangzyphysics committed Jul 22, 2022
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  2. modify README.md and make_calypso.py

    @wangzyphysics
    wangzyphysics committed Jul 22, 2022
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Commits on Jul 23, 2022

  1. Merge branch 'deepmodeling:devel' into devel

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    wangzyphysics authored Jul 23, 2022
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Commits on Jul 24, 2022

  1. Merge branch 'deepmodeling:devel' into devel

    @wangzyphysics
    wangzyphysics authored Jul 24, 2022
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Commits on Aug 1, 2022

  1. fix calypso_run_opt script and check outcar script to support Bohrium

    @wangzyphysics
    wangzyphysics committed Aug 1, 2022
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  2. Support different pressure in vsc mode

    @wangzyphysics
    wangzyphysics committed Aug 1, 2022
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  3. delete some useless comments and modify the assert code in calypso_ru… 

    …n_opt.py
    @wangzyphysics
    wangzyphysics committed Aug 1, 2022
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  4. change sys.exit() into RuntimeError in run_calypso.py

    @wangzyphysics
    wangzyphysics committed Aug 1, 2022
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Commits on Aug 2, 2022

  1. compatible with new python interface of calc_model_devi func

    @wangzyphysics
    wangzyphysics committed Aug 2, 2022
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  2. Merge branch 'deepmodeling:devel' into devel

    @wangzyphysics
    wangzyphysics authored Aug 2, 2022
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  3. vsc mode can also have different pressure in one iter and model devia… 

    …tion now can support both kit v2.0 and kit v2.1
    @wangzyphysics
    wangzyphysics committed Aug 2, 2022
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  4. add comments to explain the meaning of run_mode

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    wangzyphysics committed Aug 2, 2022
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Commits on Aug 3, 2022

  1. change caly_run_opt_path into calypso_run_opt_path

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    wangzyphysics committed Aug 3, 2022
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Commits on Aug 4, 2022

  1. fix bug when key Volume is not given CALYPSO will not run

    @wangzyphysics
    wangzyphysics committed Aug 4, 2022
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  2. fix bug of the number of confs is not correct when different pressure… 

    … are in use
    @wangzyphysics
    wangzyphysics committed Aug 4, 2022
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