add requirements and tests
@@ -20,6 +20,19 @@ requirements:
- pip
run:
- python
+ - numpy
+ - scipy
+ - graph_tool
+ - qcelemental
+ - openbabel
+
+test:
+ imports:
+ - spyrmsd
+
+ requires:
+ - pytest
+ - pytest-benchmark
about:
home: https://github.com/RMeli/spyrmsd
