Metadata-Version: 2.1
Name: openff-spellbook
Version: 0.0.2
Summary: Handy functionality for working with OpenFF data
Home-page: https://github.com/mobleylab/openff-spellbook
Author: Trevor Gokey
Author-email: tgokey@uci.edu
License: MIT
Description: ===============================
        openff-spellbook
        ===============================
        .. 
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        ..
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           :target: https://codecov.io/gh/trevorgokey/openff-spellbook
        
        Handy functionality for working with OpenFF data
        
        
        Bottled functionality resides in the `ui` submodule. So far:
        
        * QCArchive error scanning
        * Run an optimization locally using inputs pulled from QCArchive using `geometric+psi4`
        * Aggregate molecules and print the energy from each optimization (including torsion drives and grid scans) 
        
        .. code-block:: bash
        
            $ python3 -m offsb.ui.qca.errors -h
            usage: errors.py [-h] [--save-xyz] [--report-out REPORT_OUT] [--full-report]
            
            The OpenForceField Spellbook error scanner for QCArchive
            
            optional arguments:
              -h, --help            show this help message and exit
              --save-xyz
              --report-out REPORT_OUT
              --full-report
            
            $ python3 -m offsb.ui.qca.run-optimization
            usage: run-optimization.py [-h] [-o OUT_JSON] [-i] [-m MEMORY] [-n NTHREADS]
                                       optimization_id molecule_id
        
            positional arguments:
              optimization_id       QCA ID of the optimization to run
              molecule_id           QCA ID of the molecule to use
        
            optional arguments:
              -h, --help            show this help message and exit
              -o OUT_JSON, --out_json OUT_JSON
                                    Output json file name
              -i, --inputs-only     just generate input json; do not run
              -m MEMORY, --memory MEMORY
                                    amount of memory to give to psi4 eg '10GB'
              -n NTHREADS, --nthreads NTHREADS
                                    number of processors to give to psi4
            
            $ python3 -m offsb.ui.qca.energy-per-molecule
            usage: energy-per-molecule.py [-h] [--report-out REPORT_OUT]
            
            The OpenForceField Spellbook energy extractor from QCArchive
            
            optional arguments:
              -h, --help            show this help message and exit
              --report-out REPORT_OUT
        
        
        The default behavior is to scan every dataset that OpenFF has curated (see `QCArchiveSpellbook.openff_qcarchive_datasets_default` in `offsb.ui.qcasb`). This takes about 25 minutes to prepare when run for the first time, but the results will save to disk after completion, and reloading takes a second. Each command will look for the same cache.
        
Keywords: openff-spellbook
Platform: UNKNOWN
Classifier: Programming Language :: Python :: 3.6
Classifier: Programming Language :: Python :: 3.7
Classifier: License :: OSI Approved :: MIT License
Classifier: Operating System :: OS Independent
Requires-Python: >=3.6
Description-Content-Type: text/x-rst
