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

GromosBinaryDetectionChangedLocation #228

Closed RiesBen closed 2 years ago

RiesBen commented 2 years ago

This is a slight modification to @pultars nice binary directoy changes. Mainly I changed the location of the test and moved it from the gromos system to the Gromos classes in a way, the test can not be circumvented, except explicitly stated. :)

RiesBen commented 2 years ago

ah , the commit was performed with pre-commit @MTLehner

pultar commented 2 years ago

ah , the commit was performed with pre-commit @MTLehner

Maybe let's first merge the pre-commit branch haha

RiesBen commented 2 years ago

Sure :)

MTLehner commented 2 years ago

there seem to be a lot of failing CIs and merge conflicts. Is this branch already ready for review @SchroederB ?

RiesBen commented 2 years ago

I fixed the merge conflicts, now waiting for CI

lgtm-com[bot] commented 2 years ago

This pull request introduces 2 alerts and fixes 1 when merging bfdb55cf40e00778ce77930be641745419fcfcb7 into f72f057858b9381fea7cc6f3083174bdcde5f02a - view on LGTM.com

new alerts:

fixed alerts:

lgtm-com[bot] commented 2 years ago

This pull request introduces 2 alerts and fixes 1 when merging 335d215d84dfbadebd4b0cdedeeea28a04dce250 into f72f057858b9381fea7cc6f3083174bdcde5f02a - view on LGTM.com

new alerts:

fixed alerts:

lgtm-com[bot] commented 2 years ago

This pull request fixes 2 alerts when merging fe9d40755cf8b0953e250e886f23918b1eca67db into f72f057858b9381fea7cc6f3083174bdcde5f02a - view on LGTM.com

fixed alerts:

lgtm-com[bot] commented 2 years ago

This pull request fixes 2 alerts when merging 46f9a0a6e1bc570c6123f4eb9cb7fca9b6bac0f8 into f72f057858b9381fea7cc6f3083174bdcde5f02a - view on LGTM.com

fixed alerts:

lgtm-com[bot] commented 2 years ago

This pull request fixes 2 alerts when merging 0d932e91c5f108d4ea1f6b8e4ac700fc4b91de5b into f72f057858b9381fea7cc6f3083174bdcde5f02a - view on LGTM.com

fixed alerts:

lgtm-com[bot] commented 2 years ago

This pull request fixes 2 alerts when merging 4a99114092172aee375d9dfda2582615672a7e10 into f72f057858b9381fea7cc6f3083174bdcde5f02a - view on LGTM.com

fixed alerts:

codecov[bot] commented 2 years ago

Codecov Report

Merging #228 (41aba03) into release3 (129a419) will decrease coverage by 0.10%. The diff coverage is 70.07%.

:exclamation: Current head 41aba03 differs from pull request most recent head 69351a0. Consider uploading reports for the commit 69351a0 to get more accurate results

Impacted file tree graph

@@             Coverage Diff              @@
##           release3     #228      +/-   ##
============================================
- Coverage     54.74%   54.63%   -0.11%     
============================================
  Files            91       92       +1     
  Lines         13845    13883      +38     
============================================
+ Hits           7579     7585       +6     
- Misses         6266     6298      +32     
Flag Coverage Δ
unittests 54.63% <70.07%> (-0.11%) :arrow_down:

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

Impacted Files Coverage Δ
pygromos/gromos/gromosXX.py 13.53% <50.00%> (-5.22%) :arrow_down:
pygromos/utils/compiledProgram.py 67.05% <67.05%> (ø)
pygromos/files/gromos_system/gromos_system.py 66.09% <68.42%> (+0.32%) :arrow_up:
pygromos/gromos/_gromosClass.py 80.00% <100.00%> (ø)
pygromos/gromos/gromosPP.py 10.39% <100.00%> (-7.46%) :arrow_down:
pygromos/utils/bash.py 27.79% <0.00%> (-2.30%) :arrow_down:
...g/job_scheduling/schedulers/scheduler_functions.py 55.62% <0.00%> (-1.25%) :arrow_down:

Continue to review full report at Codecov.

Legend - Click here to learn more Δ = absolute <relative> (impact), ø = not affected, ? = missing data Powered by Codecov. Last update 129a419...69351a0. Read the comment docs.

lgtm-com[bot] commented 2 years ago

This pull request fixes 2 alerts when merging 8266730ca32234aaca94f1bde65177f1d5c948ff into b70f1133e25994fdb055e05f853799d08ed8fb49 - view on LGTM.com

fixed alerts:

RiesBen commented 2 years ago

@MTLehner I think ready to go.

lgtm-com[bot] commented 2 years ago

This pull request introduces 1 alert and fixes 2 when merging f38e3d31423b6f02c26dd7047a16dfd0c4aafcd2 into b70f1133e25994fdb055e05f853799d08ed8fb49 - view on LGTM.com

new alerts:

fixed alerts:

MTLehner commented 2 years ago

@SchroederB please fix the pep8 style in your PR :)

lgtm-com[bot] commented 2 years ago

This pull request introduces 2 alerts and fixes 1 when merging 41aba030498e1a5609034bdfc03c4bfcd7e834ef into 129a4199cdc1a17d7044159045c6c31bc29824a8 - view on LGTM.com

new alerts:

fixed alerts:

RiesBen commented 2 years ago

@SchroederB please fix the pep8 style in your PR :)

Tztztz working g on it! :P

lgtm-com[bot] commented 2 years ago

This pull request introduces 2 alerts and fixes 1 when merging 69351a0f7061f81803871c4e8991f368b3a515fb into 129a4199cdc1a17d7044159045c6c31bc29824a8 - view on LGTM.com

new alerts:

fixed alerts: