Support several CALYPSO run in different pressure in one iteration #814
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Merge 'calypso' from origin into 'calypso'
- 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
…fy test_calypso.py
… fix bug in runopt script
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
Codecov Report
@@ Coverage Diff @@
## devel #814 +/- ##
==========================================
+ Coverage 35.16% 36.01% +0.85%
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Files 96 97 +1
Lines 16817 17227 +410
==========================================
+ Hits 5913 6204 +291
- Misses 10904 11023 +119
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wanghan-iapcm
requested changes
Jul 23, 2022
.gitignore
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| @@ -41,4 +41,4 @@ dbconfig.json | |||
| .idea/* | |||
| _build | |||
| tests/generator/calypso_test_path | |||
| doc/api/ | |||
| doc/api/ | |||
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please do not remove the '\n' at the end of the file
dpgen/generator/lib/make_calypso.py
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| @@ -53,8 +54,8 @@ def make_calypso_input(nameofatoms,numberofatoms, | |||
| ret+= "# 0 combination of all method\n" | |||
| ret+= "# If GenType=3 or 4, it determined the small unit to grow the whole structure\n" | |||
| ret+= "# It determines which local optimization method should be interfaced in the simulation.\n" | |||
| assert icode != None or type(icode) == type([0,1]) or type(icode[0]) == type(0) | |||
| ret+= "ICode= %d\n"%(icode[0]) | |||
| assert icode != None or type(icode) == type(0) | |||
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shouldn't be and? If you want all the conditions are satisfied.
I would recommend changing it to assert icode is not None and type(icode) is int
dpgen/generator/lib/make_calypso.py
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| ret+= "PSTRESS = %f\n"%(pstress[0]) | ||
| assert fmax != None or type(fmax) == type([200]) | ||
| ret+= "fmax = %f\n"%(fmax[0]) | ||
| assert pstress != None or type(pstress) == type(200) or type(pstress) == type(0.001) |
dpgen/generator/lib/make_calypso.py
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| @@ -95,18 +96,19 @@ def make_calypso_input(nameofatoms,numberofatoms, | |||
| ret+= "###################End Parameters for VSC ##########################\n" | |||
| return ret | |||
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| def _make_model_devi_buffet(jdata,calypso_run_opt_path): | |||
| def _make_model_devi_buffet(jdata,caly_run_opt_path): | |||
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I would prefer the original variable name, which is self-explanatory to the readers. It is not easy to relate caly to calypso...
dpgen/generator/run.py
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| if run_mode == 1: | ||
| caly_run_opt_path.append('%s.%03d'%(_calypso_run_opt_path, 0)) | ||
| elif run_mode == 2: |
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add a comment explaining what does the run_modes mean?
njzjz
reviewed
Jul 24, 2022
dpgen/generator/lib/run_calypso.py
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| print('too little confs, ') | ||
| return | ||
| dlog.info('too little confs, ') | ||
| sys.exit() |
…tion now can support both kit v2.0 and kit v2.1
dpgen/generator/run.py
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| check_outcar_script = os.path.join(calypso_run_opt_path,'check_outcar.py') | ||
| shutil.copyfile(check_outcar_file,check_outcar_script) | ||
| # Create work path list | ||
| caly_run_opt_path = [] |
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Suggested change
| caly_run_opt_path = [] | |
| calypso_run_opt_path = [] |
To improve the readability of the code
wanghan-iapcm
approved these changes
Aug 4, 2022
|
Could you please merge the devel branch to fix the bug in UT? Thanks! |
njzjz
approved these changes
Aug 5, 2022
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Support several CALYPSO run in different pressure in one iteration:
One can do this by changing
model_devi_jobsintothe
PSTRESSis aListwhich can contain several different pressure and the number of CALYPSO Loop is same as the length ofPSTRESSin one iterationhere is picture of this situation
the
timesis aListwhich can be seen as a collection ofiter number, in this example"times":[4, 5]means iter.000004 and iter.000005 will run the same CALYPSO Loop