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Replace mdsynthesis with datreant #110

Merged
merged 5 commits into from
Oct 23, 2018
Merged

Replace mdsynthesis with datreant #110

merged 5 commits into from
Oct 23, 2018

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mimischi
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@mimischi mimischi commented Oct 18, 2018

Fixes #99.

Changes made in this pull request:

  • Replaced mdsynthesis with datreant.
  • Upgraded from old XX.[...].json format to new .datreant/ folder.

PR Checklist

  • Added changelog fragment in ./changelog/ (more information)?
  • Issue raised/referenced?

@mimischi mimischi added this to In Progress in MDBenchmark 2.0 via automation Oct 18, 2018
@mimischi mimischi force-pushed the datreant branch 3 times, most recently from e6fcf5b to 859de85 Compare October 19, 2018 12:21
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Looks good. Only some minor things

DEVELOPER.rst Show resolved Hide resolved
setup.py Outdated
@@ -71,7 +71,7 @@ def get_property(prop, project):
packages=find_packages(),
install_requires=[
"numpy>=1.8",
"mdsynthesis==0.6.1",
"datreant==1.0.2",
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datreant>=1.0.2 the API is stable. There are no changes planned.

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I think we should pin versions none the less, as this will guarantee functionality for our users.

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You give the dependency resolver better resolution chances if you use minimal restrictions. This especially a concern with pip who doesn't do version resolution at all during updates.

setup.py Show resolved Hide resolved
.travis.yml Outdated
@@ -15,7 +15,7 @@ env:
global:
- MAIN_CMD="pytest"
- SETUP_CMD="mdbenchmark -v"
- CONDA_DEPENDENCIES="mdsynthesis jinja2 click pandas matplotlib xdg<2"
- CONDA_DEPENDENCIES="datreant jinja2 click pandas matplotlib xdg<2"
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you should version the click dependency here as you do in the setup.py. Otherwise, you could get unexpected errors.

@mimischi mimischi force-pushed the datreant branch 3 times, most recently from 9db454e to d92c00d Compare October 23, 2018 07:51
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codecov bot commented Oct 23, 2018

Codecov Report

Merging #110 into develop will increase coverage by 0.03%.
The diff coverage is 95.83%.

Impacted file tree graph

@@             Coverage Diff             @@
##           develop     #110      +/-   ##
===========================================
+ Coverage    96.31%   96.34%   +0.03%     
===========================================
  Files           13       14       +1     
  Lines          651      684      +33     
===========================================
+ Hits           627      659      +32     
- Misses          24       25       +1
Impacted Files Coverage Δ
mdbenchmark/mdengines/gromacs.py 100% <ø> (ø) ⬆️
mdbenchmark/mdengines/namd.py 100% <ø> (ø) ⬆️
mdbenchmark/generate.py 100% <100%> (ø) ⬆️
mdbenchmark/utils.py 99.09% <100%> (+0.89%) ⬆️
mdbenchmark/analyze.py 72.5% <100%> (+1.44%) ⬆️
mdbenchmark/submit.py 98.3% <100%> (+0.05%) ⬆️
mdbenchmark/mdengines/utils.py 100% <100%> (ø) ⬆️
mdbenchmark/migrations/mds_to_dtr.py 93.93% <93.93%> (ø)

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@mimischi mimischi merged commit 9c9a97d into develop Oct 23, 2018
MDBenchmark 2.0 automation moved this from In Progress to Done Oct 23, 2018
@mimischi mimischi deleted the datreant branch October 23, 2018 11:34
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2 participants