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peteboyd / lammps_interface

automatic generation of LAMMPS input files for molecular dynamics simulations of MOFs
MIT License
125 stars 63 forks source link

start running tests on CI #41

Closed ltalirz closed 3 years ago

ltalirz commented 3 years ago

fixes #30

peteboyd commented 3 years ago

merged

ltalirz commented 3 years ago

@peteboyd Did you merge it, though? Looks to me like you closed the PR, and the tests that it adds are not in master.

I'm reopening this...

ltalirz commented 3 years ago

However, you did fix the issues that were pointed out by this PR, which is great. I suggest you merge this, and afterwards I will make a new release

ltalirz commented 3 years ago

P.S. If you have a tiny bit of time could you add a few more CIFs to the /tests/cif folder that would make good test cases? They will be picked up by the CI automatically, i.e. it will try to run lammps-interface on them