search

molmod / yaff

Yaff is yet another force-field code
http://molmod.github.io/yaff
GNU General Public License v3.0
31 stars 18 forks source link

Poly4 #69

Closed AranLamaire closed 4 years ago

tovrstra commented 4 years ago

Looks good, but more tests are needed. (1) Could you add a test for the derivatives, i.e. a test using check_gpos_part and check_vtens_part? (2) Could you add a test to test_generator.py to test that the generator is working as expected? Thanks.

AranLamaire commented 4 years ago

I have added the additional unit tests.