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Molpro output parser #38

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Molpro output parser #38

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zhaiyusci
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In this pull request, Molpro output parser is contributed, which can be used to read out put from Molpro 2012.

This contribute is the first trial to solve #37 .

Yu Zhai added 2 commits August 19, 2020 22:07
I can already use this version.
Signed-off-by: Yu Zhai <[email protected]>
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@zhaiyusci Thanks! I'll take a closer look later.

@tovrstra tovrstra self-requested a review August 21, 2020 07:02
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There are some trailing whitespaces in your commits. Can you run the following in the source tree to remove them?

wget https://raw.githubusercontent.com/tovrstra/devscripts/master/scripts/ds-normalize-code -O ~/ds-normalize-code
chmod +x ~/ds-normalize-code
~/ds-normalize-code

This is a bit clumsy, but it should work. The same script is used to check for trailing white spaces on Travis. (See https://travis-ci.com/github/molmod/tamkin/jobs/384495308#L1670) Thanks!

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Codecov Report

Merging #38 into master will increase coverage by 0.13%.
The diff coverage is 98.33%.

Impacted file tree graph

@@            Coverage Diff             @@
##           master      #38      +/-   ##
==========================================
+ Coverage   84.44%   84.58%   +0.13%     
==========================================
  Files          31       32       +1     
  Lines        5259     5319      +60     
  Branches      941      953      +12     
==========================================
+ Hits         4441     4499      +58     
  Misses        563      563              
- Partials      255      257       +2     
Impacted Files Coverage Δ
tamkin/io/molpro.py 98.14% <98.14%> (ø)
tamkin/io/__init__.py 100.00% <100.00%> (ø)
tamkin/test/test_io.py 100.00% <100.00%> (ø)
tamkin/io/charmm.py 90.90% <0.00%> (-0.65%) ⬇️

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3 participants