search

m3g / packmol

Packmol - Initial configurations for molecular dynamics simulations
http://m3g.github.io/packmol
MIT License
214 stars 48 forks source link

Add github actions #38

Closed afonari closed 1 year ago

afonari commented 1 year ago

This makes it so it compiles and runs a simple example on linux, mac (windows doesn't work with cmake yet, see: https://github.com/awvwgk/setup-fortran/issues/6) or every pull request or push.

To make it work I've updated Makefile to use $FC env variable, I think it is pretty much the standard. No changes to the cmake makefile. Added a folder with a simple example.

lmiq commented 1 year ago

Is it possible to add something similar to a unit test there? I mean, if the test doesn't finish with Success, the CI should fail.

afonari commented 1 year ago

I mean, if the test doesn't finish with Success, the CI should fail.

If packmol fails and exits with a non zero code (after recent addition of the non zero exit codes it could) it will fail the entire workflow. Is this what you are asking?

lmiq commented 1 year ago

Oh, nice. Then I can later add a bunch of tests I keep running by hand. Thanks.