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MolSSI-Education / QM_2017_SSS_Team3

BSD 3-Clause "New" or "Revised" License
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Several Changes #60

Closed hongzhouye closed 7 years ago

hongzhouye commented 7 years ago

1. scf is made a module and the main directory is renamed SuperCoolFast.

So now there are two ways to run our program.

  1. from command line 
    cd ${SCF_PREFIX}/SuperCoolFast
python SuperCoolFast.py test.yml
  2. in python interpreter 
    >>> import SuperCoolFast as scf
>>> ao_ints, scf_params, e_nuc = scf.init('inp.yml')
>>> eps, C, D, F = scf.scf(ao_ints, scf_params)
>>> # calculating energy/post-processing

2. A test is added for diis

codecov[bot] commented 7 years ago

Codecov Report

Merging #60 into master will increase coverage by 57.57%. The diff coverage is 80.95%.

Impacted file tree graph

@@             Coverage Diff             @@
##           master      #60       +/-   ##
===========================================
+ Coverage   26.21%   83.78%   +57.57%     
===========================================
  Files          13       15        +2     
  Lines         206      222       +16     
===========================================
+ Hits           54      186      +132     
+ Misses        152       36      -116
Impacted Files Coverage Δ
SuperCoolFast/SuperCoolFast.py 0% <ø> (ø)
tests/test_psi4wrapper.py 100% <ø> (ø) :arrow_up:
SuperCoolFast/clean.py 50% <ø> (ø)
SuperCoolFast/init.py 88.46% <ø> (ø)
SuperCoolFast/__init__.py 100% <100%> (ø)
scf/__init__.py 100% <100%> (+100%) :arrow_up:
tests/test_diis.py 100% <100%> (ø)
scf/scf_utils.py 91.42% <100%> (+91.42%) :arrow_up:
scf/scf.py 94.11% <100%> (+94.11%) :arrow_up:
SuperCoolFast/run.py 33.33% <33.33%> (ø)
... and 8 more

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