Should test-data/config_3 work?
When I run it (in a similar way to the example in the test.yaml GitHub action), e.g.: -
mkdir -p test-data/outputs/upload_3
python -m xchemalign.collator -c test-data/config_3.yaml
python -m xchemalign.aligner -d test-data/outputs/upload_3
I get...
ERROR: reference Mpro-IBM0045 is not in the set of crystals to be processed
ERROR: reference 5rgs is not in the set of crystals to be processed
Should
test-data/config_3work?When I run it (in a similar way to the example in the
test.yamlGitHub action), e.g.: -I get...