finalize CHANGES

[orbeckst]

• release 0.7.0 date in CHANGES
• update setup.py (twine check indicated missing long_description_content_type)
• for release 0.7.0 #105

[codecov]

Codecov Report

Merging #173 (77bf4ad) into develop (4d2498b) will not change coverage.
The diff coverage is 100.00%.

@@           Coverage Diff            @@
##           develop     #173   +/-   ##
========================================
  Coverage    68.98%   68.98%           
========================================
  Files            9        9           
  Lines         1396     1396           
  Branches       190      190           
========================================
  Hits           963      963           
  Misses         363      363           
  Partials        70       70           

Impacted Files	Coverage Δ
mdpow/fep.py	59.37% <ø> (ø)
mdpow/filelock.py	90.00% <100.00%> (ø)
mdpow/forcefields.py	85.54% <100.00%> (ø)
mdpow/restart.py	66.66% <100.00%> (ø)

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[orbeckst]

Failed with

Fatal error:
There are 1 perturbed non-bonded pair interactions beyond the pair-list cutoff
of 1.039 nm, which is not supported. This can happen because the system is
unstable or because intra-molecular interactions at long distances are
excluded. If the latter is the case, you can try to increase nstlist or rlist
to avoid this.The error is likely triggered by the use of couple-intramol=no
and the maximal distance in the decoupled molecule exceeding rlist.

so we can run into the GROMACS exclusions bug in our tests. We need to increase rlist to guarantee tests to pass.

[orbeckst]

Given that the tests pass most of the time I am not going to change them right now, if needed rerun a failing test. Will raise an issue.

[orbeckst]

look at the docs under status : we hav a logo now

[ALescoulie]

Looks good, the updates to the docs will defiantly be a plus. With the scripts fixed it should make the terminal workflow compatible with modern python.

[iorga]

Looks good to me. Thanks for the hard work !

[orbeckst]

Thank you all for having a look, much appreciated.