add python pin to run
@@ -19,7 +19,7 @@ requirements:
- python >=3.7
- pip
run:
- - python
+ - python >=3.7
- geometric
- rdkit
- qcelemental ==0.22.0
@@ -50,7 +50,6 @@ about:
from restrained and unrestrained electrostatic potential fits.
The electrostatic potentials can be calculated using QCFractal
and Psi4, or provided.
-
doc_url: https://psiresp.readthedocs.io/
dev_url: https://github.com/lilyminium/psiresp
