diff --git a/.github/workflows/docker-ci.yml b/.github/workflows/docker-ci.yml index 5d43813e..c8b3e748 100644 --- a/.github/workflows/docker-ci.yml +++ b/.github/workflows/docker-ci.yml @@ -191,22 +191,6 @@ jobs: docker load --input /tmp/pysages.tar docker run -t pysages bash -c "cd PySAGES/examples/openmm/cv_ermsd/ermsd_cg && python3 ./unbiased.py && python3 ./check_ermsd.py" - cv-rmsd-kabsch: - runs-on: ubuntu-latest - needs: build - steps: - - name: Set up Docker Buildx - uses: docker/setup-buildx-action@v2 - - name: Download artifact - uses: actions/download-artifact@v3 - with: - name: pysages - path: /tmp - - name: Load and run test - run: | - docker load --input /tmp/pysages.tar - docker run -t pysages bash -c "cd PySAGES/tests && python3 ./test_rmsd.py" - alanine-dipeptide-string: runs-on: ubuntu-latest needs: build diff --git a/tests/test_rmsd.py b/tests/test_rmsd.py index 049404c7..6df1b363 100644 --- a/tests/test_rmsd.py +++ b/tests/test_rmsd.py @@ -4,8 +4,8 @@ from pysages.colvars.orientation import RMSD_Kabsch -base = np.loadtxt("./ci2_1.txt", dtype=str)[:, 6:9].astype(float) -reference = np.loadtxt("./ci2_2.txt", dtype=str)[:, 6:9].astype(float) +base = np.loadtxt("tests/ci2_1.txt", dtype=str)[:, 6:9].astype(float) +reference = np.loadtxt("tests/ci2_2.txt", dtype=str)[:, 6:9].astype(float) indices = np.arange(len(base)) rmsd_kabsch = RMSD_Kabsch(indices, reference) rmsd_calculated = rmsd_kabsch.function(base) @@ -13,8 +13,8 @@ if not np.allclose(rmsd_expected, rmsd_calculated): raise ValueError(f"Test Case PDB 1 failed: {rmsd_expected, rmsd_calculated}") -base = np.loadtxt("./ci2_1t.txt", dtype=str)[:, 6:9].astype(float) -reference = np.loadtxt("./ci2_1.txt", dtype=str)[:, 6:9].astype(float) +base = np.loadtxt("tests/ci2_1t.txt", dtype=str)[:, 6:9].astype(float) +reference = np.loadtxt("tests/ci2_1.txt", dtype=str)[:, 6:9].astype(float) rmsd_kabsch = RMSD_Kabsch(indices, reference) rmsd_calculated = rmsd_kabsch.function(base) rmsd_expected = 0.0 @@ -22,8 +22,8 @@ raise ValueError(f"Test Case PDB 2 failed: {rmsd_expected, rmsd_calculated}") -base = np.loadtxt("./ci2_2.txt", dtype=str)[:, 6:9].astype(float) -reference = np.loadtxt("./ci2_12.txt", dtype=str)[:, 6:9].astype(float) +base = np.loadtxt("tests/ci2_2.txt", dtype=str)[:, 6:9].astype(float) +reference = np.loadtxt("tests/ci2_12.txt", dtype=str)[:, 6:9].astype(float) rmsd_kabsch = RMSD_Kabsch(indices, reference) rmsd_calculated = rmsd_kabsch.function(base) rmsd_expected = 15.422431