AutoTST uses cclib == v.1.6.2 which does not support the new openbabel >= 3.0 import syntax. A new environment made recently for AutoTST contains cclib 1.6.2 and openbabel 3.1.1, leading to a crash when cclib is called and tries to import OB. The most recent release of cclib (1.7) does import OB >= 3.0 correctly.
How to reproduce the bug
Create a new tst_env and run AutoTST.
Expected behavior
For the libraries to not collide. The root problem is probably that AutoTST requires cclib to be exactly v. 1.6.2, while this version of cclib does not cap the version of OB to <= 3.0, leading to a collision.
Additional context
I don't know whether cclib v. 1.6.2 is a hard requirement in AutoTST, if it's not, I'd suggest changing to cclib >= 1.7
rwest
commented
3 years ago
Describe the bug
AutoTST uses cclib == v.1.6.2 which does not support the new openbabel >= 3.0 import syntax. A new environment made recently for AutoTST contains
cclib 1.6.2andopenbabel 3.1.1, leading to a crash when cclib is called and tries to import OB. The most recent release of cclib (1.7) does import OB >= 3.0 correctly.How to reproduce the bug
Create a new tst_env and run AutoTST.
Expected behavior
For the libraries to not collide. The root problem is probably that AutoTST requires cclib to be exactly v. 1.6.2, while this version of cclib does not cap the version of OB to <= 3.0, leading to a collision.
Additional context I don't know whether cclib v. 1.6.2 is a hard requirement in AutoTST, if it's not, I'd suggest changing to
cclib >= 1.7