diff --git a/pixi.lock b/pixi.lock index 84d1225d90c5110da23e4e7f1cb2f5e0590945c9..9cac341b232a521cbad2d29dc5ec4bc34122a698 100644 --- a/pixi.lock +++ b/pixi.lock @@ -17,6 +17,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/ca-certificates-2025.1.31-hbcca054_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/cairo-1.18.4-h3394656_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/click-8.1.8-pyh707e725_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.2-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/contourpy-1.3.1-py311hd18a35c_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/cycler-0.12.1-pyhd8ed1ab_1.conda @@ -41,6 +42,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/linux-64/harfbuzz-11.0.1-h2c12942_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/icu-75.1-he02047a_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/importlib-metadata-8.6.1-pyha770c72_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.0.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-6.29.5-pyh3099207_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython-9.1.0-pyhfb0248b_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/ipython_pygments_lexers-1.1.1-pyhd8ed1ab_0.conda @@ -126,6 +128,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pip-25.0.1-pyh8b19718_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pixman-0.44.2-h29eaf8c_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/platformdirs-4.3.7-pyh29332c3_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.5.0-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.50-pyha770c72_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/psutil-7.0.0-py311h9ecbd09_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pthread-stubs-0.4-hb9d3cd8_1002.conda @@ -134,6 +137,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/pygments-2.19.1-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/pyparsing-3.2.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/pyside6-6.9.0-py311h9053184_0.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/pytest-8.3.5-pyhd8ed1ab_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.11.11-h9e4cc4f_2_cpython.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-dateutil-2.9.0.post0-pyhff2d567_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/python-tzdata-2025.2-pyhd8ed1ab_0.conda @@ -150,6 +154,7 @@ environments: - conda: https://conda.anaconda.org/conda-forge/noarch/stack_data-0.6.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/threadpoolctl-3.6.0-pyhecae5ae_0.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tk-8.6.13-noxft_h4845f30_101.conda + - conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.2.1-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.4.2-py311h9ecbd09_0.conda - conda: https://conda.anaconda.org/conda-forge/noarch/traitlets-5.14.3-pyhd8ed1ab_1.conda - conda: https://conda.anaconda.org/conda-forge/noarch/typing_extensions-4.13.1-pyh29332c3_0.conda @@ -326,6 +331,15 @@ packages: license_family: BSD size: 84705 timestamp: 1734858922844 +- conda: https://conda.anaconda.org/conda-forge/noarch/colorama-0.4.6-pyhd8ed1ab_1.conda + sha256: ab29d57dc70786c1269633ba3dff20288b81664d3ff8d21af995742e2bb03287 + md5: 962b9857ee8e7018c22f2776ffa0b2d7 + depends: + - python >=3.9 + license: BSD-3-Clause + license_family: BSD + size: 27011 + timestamp: 1733218222191 - conda: https://conda.anaconda.org/conda-forge/noarch/comm-0.2.2-pyhd8ed1ab_1.conda sha256: 7e87ef7c91574d9fac19faedaaee328a70f718c9b4ddadfdc0ba9ac021bd64af md5: 74673132601ec2b7fc592755605f4c1b @@ -582,6 +596,15 @@ packages: license_family: APACHE size: 29141 timestamp: 1737420302391 +- conda: https://conda.anaconda.org/conda-forge/noarch/iniconfig-2.0.0-pyhd8ed1ab_1.conda + sha256: 0ec8f4d02053cd03b0f3e63168316530949484f80e16f5e2fb199a1d117a89ca + md5: 6837f3eff7dcea42ecd714ce1ac2b108 + depends: + - python >=3.9 + license: MIT + license_family: MIT + size: 11474 + timestamp: 1733223232820 - conda: https://conda.anaconda.org/conda-forge/noarch/ipykernel-6.29.5-pyh3099207_0.conda sha256: 33cfd339bb4efac56edf93474b37ddc049e08b1b4930cf036c893cc1f5a1f32a md5: b40131ab6a36ac2c09b7c57d4d3fbf99 @@ -1583,6 +1606,15 @@ packages: license_family: MIT size: 23291 timestamp: 1742485085457 +- conda: https://conda.anaconda.org/conda-forge/noarch/pluggy-1.5.0-pyhd8ed1ab_1.conda + sha256: 122433fc5318816b8c69283aaf267c73d87aa2d09ce39f64c9805c9a3b264819 + md5: e9dcbce5f45f9ee500e728ae58b605b6 + depends: + - python >=3.9 + license: MIT + license_family: MIT + size: 23595 + timestamp: 1733222855563 - conda: https://conda.anaconda.org/conda-forge/noarch/prompt-toolkit-3.0.50-pyha770c72_0.conda sha256: 0749c49a349bf55b8539ce5addce559b77592165da622944a51c630e94d97889 md5: 7d823138f550b14ecae927a5ff3286de @@ -1673,6 +1705,23 @@ packages: license_family: LGPL size: 10104768 timestamp: 1743760689943 +- conda: https://conda.anaconda.org/conda-forge/noarch/pytest-8.3.5-pyhd8ed1ab_0.conda + sha256: 963524de7340c56615583ba7b97a6beb20d5c56a59defb59724dc2a3105169c9 + md5: c3c9316209dec74a705a36797970c6be + depends: + - colorama + - exceptiongroup >=1.0.0rc8 + - iniconfig + - packaging + - pluggy <2,>=1.5 + - python >=3.9 + - tomli >=1 + constrains: + - pytest-faulthandler >=2 + license: MIT + license_family: MIT + size: 259816 + timestamp: 1740946648058 - conda: https://conda.anaconda.org/conda-forge/linux-64/python-3.11.11-h9e4cc4f_2_cpython.conda build_number: 2 sha256: e0be7ad95a034d10e021f15317bf5c70fc1161564fa47844984c245505cde36c @@ -1922,6 +1971,15 @@ packages: license_family: BSD size: 3318875 timestamp: 1699202167581 +- conda: https://conda.anaconda.org/conda-forge/noarch/tomli-2.2.1-pyhd8ed1ab_1.conda + sha256: 18636339a79656962723077df9a56c0ac7b8a864329eb8f847ee3d38495b863e + md5: ac944244f1fed2eb49bae07193ae8215 + depends: + - python >=3.9 + license: MIT + license_family: MIT + size: 19167 + timestamp: 1733256819729 - conda: https://conda.anaconda.org/conda-forge/linux-64/tornado-6.4.2-py311h9ecbd09_0.conda sha256: afa3489113154b5cb0724b0bf120b62df91f426dabfe5d02f2ba09e90d346b28 md5: df3aee9c3e44489257a840b8354e77b9 diff --git a/pixi.toml b/pixi.toml index 011a0493fd7cd67bd9789ed449fb009bdc50990c..1eeb6364c5b1cb46e16563f8f9578e8710216f73 100644 --- a/pixi.toml +++ b/pixi.toml @@ -17,3 +17,4 @@ scikit-learn = ">=1.6.1,<2" black = ">=25.1.0,<26" pandas = ">=2.2.3,<3" biopython = ">=1.85,<2" +pytest = ">=8.3.5,<9" diff --git a/tests/test_bm_calc_residue_dist.py b/tests/test_bm_calc_residue_dist.py index 2f478773e98ca69964fd6774b758d3365570792d..fd141b20d28c0e41261719d77a8cfeaf0af6e007 100644 --- a/tests/test_bm_calc_residue_dist.py +++ b/tests/test_bm_calc_residue_dist.py @@ -2,6 +2,7 @@ import Bio.PDB from Bio.PDB.Residue import Residue from Bio.PDB.Atom import Atom from pytest import MonkeyPatch, approx +import numpy as np import pytest from unittest import TestCase from src.BioHelpers_FABER.bio_mod import calc_residue_dist @@ -11,7 +12,7 @@ RESIDUES = list(STRUCTURE.get_residues()) def test_null_vectors(monkeypatch: MonkeyPatch): - monkeypatch.setattr(Atom, "get_coord", lambda _: [0, 0, 0]) + monkeypatch.setattr(Atom, "get_coord", lambda _: np.zeros(3)) assert calc_residue_dist(RESIDUES[5], RESIDUES[5]) == 0.0 assert ( calc_residue_dist(RESIDUES[5], RESIDUES[5], res_type="rna", reference="nearest") diff --git a/tests/test_bm_get_ref_coord.py b/tests/test_bm_get_ref_coord.py index fc16f0862ea49d1f8f5dd1b8aac6e45f95004790..fea7ed60d8f27dbc2c1f51245d8e6b56daecab1e 100644 --- a/tests/test_bm_get_ref_coord.py +++ b/tests/test_bm_get_ref_coord.py @@ -25,7 +25,7 @@ def test_get_ref_coord_nitrogen(): def test_get_ref_coord_nearest(): - expected_val = np.array([0, 0, 0], dtype=np.float32) + expected_val = np.array([20.483, 18.827, 16.128], dtype=np.float32) np.testing.assert_equal( get_reference_coordinates(RESIDUES[5], RESIDUES[5], reference="nearest"), (