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rinikerlab / PyGromosTools

This package is a python library with tools for the Molecular Simulation - Software Gromos. It allows you to easily set up, manage and analyze simulations in python.
https://rinikerlab.github.io/PyGromosTools/
MIT License
16 stars 14 forks source link

Addresses issue #208 #209

Closed pultar closed 2 years ago

pultar commented 2 years ago

Description

gromos_system should have gromos++ and gromosXX binaries / paths as instance variables rather than static variables.

pultar commented 2 years ago

Not sure why the CI fails?

codecov[bot] commented 2 years ago

Codecov Report

Merging #209 (c66181d) into release3 (36cc256) will increase coverage by 3.70%. The diff coverage is 70.00%.

Impacted file tree graph

@@             Coverage Diff              @@
##           release3     #209      +/-   ##
============================================
+ Coverage     50.00%   53.70%   +3.70%     
============================================
  Files            90       92       +2     
  Lines         12000    12491     +491     
============================================
+ Hits           6000     6708     +708     
+ Misses         6000     5783     -217
Flag Coverage Δ
unittests 53.70% <70.00%> (+3.70%) :arrow_up:

Flags with carried forward coverage won't be shown. Click here to find out more.

Impacted Files Coverage Δ
pygromos/utils/bash.py 28.44% <54.54%> (+1.88%) :arrow_up:
pygromos/files/gromos_system/gromos_system.py 68.04% <78.12%> (+3.39%) :arrow_up:
...g/job_scheduling/schedulers/scheduler_functions.py 67.93% <83.33%> (+0.47%) :arrow_up:
pygromos/files/blocks/topology_blocks.py 78.75% <0.00%> (-5.07%) :arrow_down:
...os/files/gromos_system/ff/serenityff/serenityff.py 12.90% <0.00%> (-0.87%) :arrow_down:
...n_free_energy_calculation/solvation_free_energy.py 54.51% <0.00%> (ø)
pygromos/analysis/error_estimate.py 100.00% <0.00%> (ø)
pygromos/files/simulation_parameters/imd.py 65.00% <0.00%> (+0.71%) :arrow_up:
pygromos/files/blocks/imd_blocks.py 76.96% <0.00%> (+0.82%) :arrow_up:
pygromos/files/blocks/_general_blocks.py 82.46% <0.00%> (+1.29%) :arrow_up:
... and 8 more

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