diff --git a/.github/workflows/github_actions.yml b/.github/workflows/github_actions.yml index 5ed09a3b..1756a10e 100644 --- a/.github/workflows/github_actions.yml +++ b/.github/workflows/github_actions.yml @@ -39,7 +39,7 @@ jobs: pip install alphapulldown==2.0.0b4 - if: matrix.install-type == 'developer' run: | - conda create -n AlphaPulldown -c omnia -c bioconda -c conda-forge python==${{ matrix.python-version }} openmm==8.0 pdbfixer==1.9 kalign2 cctbx-base pytest importlib_metadata modelcif + conda create -n AlphaPulldown -c omnia -c bioconda -c conda-forge python==${{ matrix.python-version }} openmm==8.0 pdbfixer==1.9 kalign2 pytest importlib_metadata modelcif eval "$(conda shell.bash hook)" conda activate AlphaPulldown conda install -c bioconda hmmer hhsuite @@ -64,6 +64,10 @@ jobs: pytest -s test/test_modelcif.py pytest -s test/test_features_with_templates.py pytest -s test/test_post_prediction.py + export PYTHONPATH=$PWD/alphapulldown/analysis_pipeline:$PYTHONPATH + conda install -c bioconda biopandas + pip install pyrosetta-installer + python -c 'import pyrosetta_installer; pyrosetta_installer.install_pyrosetta()' pytest -s test/test_pdb_analyser.py pytest -s test/test_get_good_inter_pae.py diff --git a/alphapulldown/analysis_pipeline/get_good_inter_pae.py b/alphapulldown/analysis_pipeline/get_good_inter_pae.py index c9122e69..25188f82 100755 --- a/alphapulldown/analysis_pipeline/get_good_inter_pae.py +++ b/alphapulldown/analysis_pipeline/get_good_inter_pae.py @@ -1,7 +1,7 @@ #!/usr/bin/env python3 -from .calculate_mpdockq import get_best_plddt, read_pdb, read_plddt, score_complex, calculate_mpDockQ, read_pdb_pdockq, calc_pdockq -from .pdb_analyser import PDBAnalyser +from calculate_mpdockq import get_best_plddt, read_pdb, read_plddt, score_complex, calculate_mpDockQ, read_pdb_pdockq, calc_pdockq +from pdb_analyser import PDBAnalyser from Bio.PDB import PDBParser from Bio.PDB.Polypeptide import PPBuilder import os