Version 0.2 #12
Version 0.2 #12
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Delete aflow_prototype_db2.json
Fix some warning when run pytest
Add config_dfttk support dfttk config
Add dfttk command
Support for dfttk config -t (test for the configuration of dfttk, currently only support test for configuration of pymatgen) make clean some tmp files
Update CHANGE_LOG
Missed a comma
drop support for python3.5 (required by atomate https://atomate.org/installation.html#create-a-python-3-virtual-environment)
Drop test for python3.5 and add python3.7 and python3.8
py.test -v tests/ -> pytest -v
Fix the test
Fix the test by specify the test file (start with test_)
Update .travis.yml
Fix some tests
Fix the path of db_file
Update test_workflows.py
Update test_workflows.py
Suport for getting pseudopotential from ACI Support for more folder names for pseudopotential
Support for getting pseudopotential from ACI
Documents adjustment
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I see the tests are passing now, I'll try to look at this today |
| @@ -71,6 +71,12 @@ def get_wf_gibbs(structure, num_deformations=7, deformation_fraction=(-0.1, 0.1) | |||
| vasp_cmd = vasp_cmd or VASP_CMD | |||
| db_file = db_file or DB_FILE | |||
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| if db_file == ">>db_file<<": | |||
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Atomate’s envchk should be used to do the lookup
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@bocklund In some functions wrote by Peng Gao, some check for the database is done out of the firetask or fireworks, so the db_file can't be touched by env_chk.
What should I do?
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We shouldn't have any code that's part of a Workflow that accesses the database outside of a Firework, so that means check_relax_path should be a Firetask. In addition, check_relax_path assumes that you have access to the filesystem that the relaxation was run on (not true if you are using multiple compute resources).
Since we're going to update the way the relaxation scheme works soon, don't worry about this.
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OK. Thank you a lot.
I will check the code, and move the function using db_file to Firetask in the next version.
Modification according to Brandon's comments
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Changes look good to me and the PR can be merged when you are ready @hitliaomq |
Add
dfttk run [options]anddfttk config [options]commandAdd some test
Enhance documents
Change the change_log