MDA 2.5.0 (conda-forge) test failure Testcenter_of_charge::test_coc_unwrap on macOS (intel)

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Oliver Beckstein

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Jul 24, 2023, 1:28:36 PM7/24/23
to mdnalysis-devel
I tried out installing and testing the conda-forge MDAnalysis 2.5.0 package on intel macOS 13.4.1 with 

mamba create -c conda-forge -n mda310x python==3.10 mdanalysis mdanalysistests pytest pytest-xdist
mamba activate mda310x
pytest -n 4 --disable-pytest-warnings --pyargs MDAnalysisTests

and found that tests related to test_topologyattrs.py::Testcenter_of_charge failed. Specifically

pytest --disable-pytest-warnings --pyargs MDAnalysisTests -k Testcenter_of_charge

gave failures for Testcenter_of_charge::test_coc_unwrap (see details below). Given that our CI tests are passing, I am wondering where this very specific failure might come from and if others have observed something similar. The test output is below together with my environment package list.

Oliver


============================================== test session starts ===============================================
platform darwin -- Python 3.10.0, pytest-7.4.0, pluggy-1.2.0 -- ~/tmp/micromamba-root/envs/mda310x/bin/python3.10
cachedir: .pytest_cache
hypothesis profile 'default' -> database=DirectoryBasedExampleDatabase('~/.hypothesis/examples')
rootdir: ~
plugins: hypothesis-6.82.0, xdist-3.3.1
collected 18963 items / 18948 deselected / 7 skipped / 15 selected

tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc[group] PASSED [  6%]
tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc[segments] PASSED [ 13%]
tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc[residues] PASSED [ 20%]
tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc[molecules] PASSED [ 26%]
tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc[fragments] PASSED [ 33%]
tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc_wrap[group] PASSED [ 40%]
tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc_wrap[segments] PASSED [ 46%]
tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc_wrap[residues] PASSED [ 53%]
tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc_wrap[molecules] PASSED [ 60%]
tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc_wrap[fragments] PASSED [ 66%]
tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc_unwrap[group] FAILED [ 73%]
tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc_unwrap[segments] FAILED [ 80%]
tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc_unwrap[residues] FAILED [ 86%]
tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc_unwrap[molecules] FAILED [ 93%]
tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc_unwrap[fragments] FAILED [100%]

==================================================== FAILURES ====================================================
__________________________________ Testcenter_of_charge.test_coc_unwrap[group] ___________________________________

self = <MDAnalysisTests.core.test_topologyattrs.Testcenter_of_charge object at 0x16886d5d0>
u = <Universe with 4 atoms>, compound = 'group'

    @pytest.mark.parametrize('compound', compounds)
    def test_coc_unwrap(self, u, compound):
        u.atoms.wrap
        coc = u.atoms[:2].center_of_charge(compound=compound, unwrap=True)
>       assert_equal(coc.flatten(), [0, -0.5, 0])

~/tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py:693:
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _

args = (<built-in function eq>, array([0.        , 0.49999997, 0.        ]), [0, -0.5, 0])
kwds = {'err_msg': '', 'header': 'Arrays are not equal', 'strict': False, 'verbose': True}

    @wraps(func)
    def inner(*args, **kwds):
        with self._recreate_cm():
>           return func(*args, **kwds)
E           AssertionError:
E           Arrays are not equal
E
E           Mismatched elements: 1 / 3 (33.3%)
E           Max absolute difference: 0.99999997
E           Max relative difference: 1.99999994
E            x: array([0. , 0.5, 0. ])
E            y: array([ 0. , -0.5,  0. ])

~/tmp/micromamba-root/envs/mda310x/lib/python3.10/contextlib.py:79: AssertionError
_________________________________ Testcenter_of_charge.test_coc_unwrap[segments] _________________________________

self = <MDAnalysisTests.core.test_topologyattrs.Testcenter_of_charge object at 0x16886cd60>
u = <Universe with 4 atoms>, compound = 'segments'

    @pytest.mark.parametrize('compound', compounds)
    def test_coc_unwrap(self, u, compound):
        u.atoms.wrap
        coc = u.atoms[:2].center_of_charge(compound=compound, unwrap=True)
>       assert_equal(coc.flatten(), [0, -0.5, 0])

~/tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py:693:
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _

args = (<built-in function eq>, array([0.        , 0.49999997, 0.        ]), [0, -0.5, 0])
kwds = {'err_msg': '', 'header': 'Arrays are not equal', 'strict': False, 'verbose': True}

    @wraps(func)
    def inner(*args, **kwds):
        with self._recreate_cm():
>           return func(*args, **kwds)
E           AssertionError:
E           Arrays are not equal
E
E           Mismatched elements: 1 / 3 (33.3%)
E           Max absolute difference: 0.99999997
E           Max relative difference: 1.99999994
E            x: array([0. , 0.5, 0. ])
E            y: array([ 0. , -0.5,  0. ])

~/tmp/micromamba-root/envs/mda310x/lib/python3.10/contextlib.py:79: AssertionError
_________________________________ Testcenter_of_charge.test_coc_unwrap[residues] _________________________________

self = <MDAnalysisTests.core.test_topologyattrs.Testcenter_of_charge object at 0x16886eda0>
u = <Universe with 4 atoms>, compound = 'residues'

    @pytest.mark.parametrize('compound', compounds)
    def test_coc_unwrap(self, u, compound):
        u.atoms.wrap
        coc = u.atoms[:2].center_of_charge(compound=compound, unwrap=True)
>       assert_equal(coc.flatten(), [0, -0.5, 0])

~/tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py:693:
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _

args = (<built-in function eq>, array([0.        , 0.49999997, 0.        ]), [0, -0.5, 0])
kwds = {'err_msg': '', 'header': 'Arrays are not equal', 'strict': False, 'verbose': True}

    @wraps(func)
    def inner(*args, **kwds):
        with self._recreate_cm():
>           return func(*args, **kwds)
E           AssertionError:
E           Arrays are not equal
E
E           Mismatched elements: 1 / 3 (33.3%)
E           Max absolute difference: 0.99999997
E           Max relative difference: 1.99999994
E            x: array([0. , 0.5, 0. ])
E            y: array([ 0. , -0.5,  0. ])

~/tmp/micromamba-root/envs/mda310x/lib/python3.10/contextlib.py:79: AssertionError
________________________________ Testcenter_of_charge.test_coc_unwrap[molecules] _________________________________

self = <MDAnalysisTests.core.test_topologyattrs.Testcenter_of_charge object at 0x16886ee30>
u = <Universe with 4 atoms>, compound = 'molecules'

    @pytest.mark.parametrize('compound', compounds)
    def test_coc_unwrap(self, u, compound):
        u.atoms.wrap
        coc = u.atoms[:2].center_of_charge(compound=compound, unwrap=True)
>       assert_equal(coc.flatten(), [0, -0.5, 0])

~/tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py:693:
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _

args = (<built-in function eq>, array([0.        , 0.49999997, 0.        ]), [0, -0.5, 0])
kwds = {'err_msg': '', 'header': 'Arrays are not equal', 'strict': False, 'verbose': True}

    @wraps(func)
    def inner(*args, **kwds):
        with self._recreate_cm():
>           return func(*args, **kwds)
E           AssertionError:
E           Arrays are not equal
E
E           Mismatched elements: 1 / 3 (33.3%)
E           Max absolute difference: 0.99999997
E           Max relative difference: 1.99999994
E            x: array([0. , 0.5, 0. ])
E            y: array([ 0. , -0.5,  0. ])

~/tmp/micromamba-root/envs/mda310x/lib/python3.10/contextlib.py:79: AssertionError
________________________________ Testcenter_of_charge.test_coc_unwrap[fragments] _________________________________

self = <MDAnalysisTests.core.test_topologyattrs.Testcenter_of_charge object at 0x16886eec0>
u = <Universe with 4 atoms>, compound = 'fragments'

    @pytest.mark.parametrize('compound', compounds)
    def test_coc_unwrap(self, u, compound):
        u.atoms.wrap
        coc = u.atoms[:2].center_of_charge(compound=compound, unwrap=True)
>       assert_equal(coc.flatten(), [0, -0.5, 0])

~/tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py:693:
_ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _ _

args = (<built-in function eq>, array([0.        , 0.49999997, 0.        ]), [0, -0.5, 0])
kwds = {'err_msg': '', 'header': 'Arrays are not equal', 'strict': False, 'verbose': True}

    @wraps(func)
    def inner(*args, **kwds):
        with self._recreate_cm():
>           return func(*args, **kwds)
E           AssertionError:
E           Arrays are not equal
E
E           Mismatched elements: 1 / 3 (33.3%)
E           Max absolute difference: 0.99999997
E           Max relative difference: 1.99999994
E            x: array([0. , 0.5, 0. ])
E            y: array([ 0. , -0.5,  0. ])

~/tmp/micromamba-root/envs/mda310x/lib/python3.10/contextlib.py:79: AssertionError
============================================ short test summary info =============================================
FAILED tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc_unwrap[group] - AssertionError:
FAILED tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc_unwrap[segments] - AssertionError:
FAILED tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc_unwrap[residues] - AssertionError:
FAILED tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc_unwrap[molecules] - AssertionError:
FAILED tmp/micromamba-root/envs/mda310x/lib/python3.10/site-packages/MDAnalysisTests/core/test_topologyattrs.py::Testcenter_of_charge::test_coc_unwrap[fragments] - AssertionError:
===================== 5 failed, 10 passed, 7 skipped, 18948 deselected, 6 warnings in 6.29s ======================



List of packages in environment: “~/tmp/micromamba-root/envs/mda310x"

  Name                Version       Build                    Channel
──────────────────────────────────────────────────────────────────────────
  attrs               23.1.0        pyh71513ae_1             conda-forge
  aws-c-auth          0.7.0         h1eac0a6_2               conda-forge
  aws-c-cal           0.6.0         h865601d_0               conda-forge
  aws-c-common        0.8.23        h0dc2134_0               conda-forge
  aws-c-compression   0.2.17        hd42d803_1               conda-forge
  aws-c-event-stream  0.3.1         h7dedc3b_1               conda-forge
  aws-c-http          0.7.11        h3f765f7_0               conda-forge
  aws-c-io            0.13.28       h8caa2fd_0               conda-forge
  aws-c-mqtt          0.8.14        h81f52c0_2               conda-forge
  aws-c-s3            0.3.13        h54f3bce_2               conda-forge
  aws-c-sdkutils      0.1.11        hd42d803_1               conda-forge
  aws-checksums       0.1.16        hd42d803_1               conda-forge
  aws-crt-cpp         0.20.3        h9f4e08a_4               conda-forge
  aws-sdk-cpp         1.10.57       h6c51782_17              conda-forge
  backports.zoneinfo  0.2.1         py310h2ec42d9_7          conda-forge
  biopython           1.81          py310h90acd4f_0          conda-forge
  blosc               1.21.4        heccf04b_0               conda-forge
  brotli              1.0.9         hb7f2c08_9               conda-forge
  brotli-bin          1.0.9         hb7f2c08_9               conda-forge
  brotli-python       1.0.9         py310h7a76584_9          conda-forge
  bzip2               1.0.8         h0d85af4_4               conda-forge
  c-ares              1.19.1        h0dc2134_0               conda-forge
  ca-certificates     2023.7.22     h8857fd0_0               conda-forge
  cached-property     1.5.2         hd8ed1ab_1               conda-forge
  cached_property     1.5.2         pyha770c72_1             conda-forge
  certifi             2023.7.22     pyhd8ed1ab_0             conda-forge
  cftime              1.6.2         py310h936d966_1          conda-forge
  charset-normalizer  3.2.0         pyhd8ed1ab_0             conda-forge
  click               8.1.6         unix_pyh707e725_0        conda-forge
  colorama            0.4.6         pyhd8ed1ab_0             conda-forge
  contourpy           1.1.0         py310h88cfcbd_0          conda-forge
  cycler              0.11.0        pyhd8ed1ab_0             conda-forge
  exceptiongroup      1.1.2         pyhd8ed1ab_0             conda-forge
  execnet             2.0.2         pyhd8ed1ab_0             conda-forge
  fasteners           0.17.3        pyhd8ed1ab_0             conda-forge
  fonttools           4.41.1        py310h6729b98_0          conda-forge
  freetype            2.12.1        h3f81eb7_1               conda-forge
  griddataformats     1.0.1         pyhd8ed1ab_0             conda-forge
  gsd                 2.9.0         py310hc1335a1_0          conda-forge
  h5py                3.9.0         nompi_py310h164cd36_101  conda-forge
  hdf4                4.2.15        h9804679_6               conda-forge
  hdf5                1.14.1        nompi_hedada53_100       conda-forge
  hypothesis          6.82.0        pyha770c72_0             conda-forge
  icu                 72.1          h7336db1_0               conda-forge
  idna                3.4           pyhd8ed1ab_0             conda-forge
  iniconfig           2.0.0         pyhd8ed1ab_0             conda-forge
  joblib              1.3.0         pyhd8ed1ab_1             conda-forge
  kiwisolver          1.4.4         py310ha23aa8a_1          conda-forge
  krb5                1.21.1        hb884880_0               conda-forge
  lcms2               2.15          h2dcdeff_1               conda-forge
  lerc                4.0.0         hb486fe8_0               conda-forge
  libaec              1.0.6         hf0c8a7f_1               conda-forge
  libblas             3.9.0         17_osx64_openblas        conda-forge
  libbrotlicommon     1.0.9         hb7f2c08_9               conda-forge
  libbrotlidec        1.0.9         hb7f2c08_9               conda-forge
  libbrotlienc        1.0.9         hb7f2c08_9               conda-forge
  libcblas            3.9.0         17_osx64_openblas        conda-forge
  libcurl             8.2.0         h5f667d7_0               conda-forge
  libcxx              16.0.6        hd57cbcb_0               conda-forge
  libdeflate          1.18          hac1461d_0               conda-forge
  libedit             3.1.20191231  h0678c8f_2               conda-forge
  libev               4.33          haf1e3a3_1               conda-forge
  libffi              3.4.2         h0d85af4_5               conda-forge
  libgfortran         5.0.0         12_3_0_h97931a8_1        conda-forge
  libgfortran5        12.3.0        hbd3c1fe_1               conda-forge
  libiconv            1.17          hac89ed1_0               conda-forge
  libjpeg-turbo       2.1.5.1       hb7f2c08_0               conda-forge
  liblapack           3.9.0         17_osx64_openblas        conda-forge
  libnetcdf           4.9.2         nompi_hb79a6a3_109       conda-forge
  libnghttp2          1.52.0        he2ab024_0               conda-forge
  libopenblas         0.3.23        openmp_h429af6e_0        conda-forge
  libpng              1.6.39        ha978bb4_0               conda-forge
  libsqlite           3.42.0        h58db7d2_0               conda-forge
  libssh2             1.11.0        hd019ec5_0               conda-forge
  libtiff             4.5.1         hf955e92_0               conda-forge
  libwebp-base        1.3.1         h0dc2134_0               conda-forge
  libxcb              1.15          hb7f2c08_0               conda-forge
  libxml2             2.11.4        hd95e348_0               conda-forge
  libzip              1.9.2         h6db710c_1               conda-forge
  libzlib             1.2.13        h8a1eda9_5               conda-forge
  llvm-openmp         16.0.6        hff08bdf_0               conda-forge
  lz4-c               1.9.4         hf0c8a7f_0               conda-forge
  matplotlib-base     3.7.2         py310h475a17b_0          conda-forge
  mdanalysis          2.5.0         py310hd3c6219_1          conda-forge
  mdanalysistests     2.5.0         pyhd8ed1ab_0             conda-forge
  mmtf-python         1.1.3         pyhd8ed1ab_0             conda-forge
  mrcfile             1.4.3         pyhd8ed1ab_0             conda-forge
  msgpack-python      1.0.5         py310ha23aa8a_0          conda-forge
  munkres             1.1.4         pyh9f0ad1d_0             conda-forge
  ncurses             6.4           hf0c8a7f_0               conda-forge
  netcdf4             1.6.4         nompi_py310h845552d_101  conda-forge
  networkx            3.1           pyhd8ed1ab_0             conda-forge
  numpy               1.25.1        py310h7451ae0_0          conda-forge
  openjpeg            2.5.0         h13ac156_2               conda-forge
  openssl             3.1.1         h8a1eda9_1               conda-forge
  packaging           23.1          pyhd8ed1ab_0             conda-forge
  pandas              2.0.3         py310h5e4fcda_1          conda-forge
  patsy               0.5.3         pyhd8ed1ab_0             conda-forge
  pbr                 5.11.1        pyhd8ed1ab_0             conda-forge
  pillow              10.0.0        py310hd63a8c7_0          conda-forge
  pip                 23.2.1        pyhd8ed1ab_0             conda-forge
  platformdirs        3.9.1         pyhd8ed1ab_0             conda-forge
  pluggy              1.2.0         pyhd8ed1ab_0             conda-forge
  pooch               1.7.0         pyha770c72_3             conda-forge
  pthread-stubs       0.4           hc929b4f_1001            conda-forge
  pyedr               0.7.1         pyhd8ed1ab_0             conda-forge
  pyparsing           3.0.9         pyhd8ed1ab_0             conda-forge
  pysocks             1.7.1         pyha2e5f31_6             conda-forge
  pytest              7.4.0         pyhd8ed1ab_0             conda-forge
  pytest-xdist        3.3.1         pyhd8ed1ab_0             conda-forge
  python              3.10.0        h38b4d05_3_cpython       conda-forge
  python-dateutil     2.8.2         pyhd8ed1ab_0             conda-forge
  python-tzdata       2023.3        pyhd8ed1ab_0             conda-forge
  python_abi          3.10          3_cp310                  conda-forge
  pytng               0.3.0         py310hb9ee061_0          conda-forge
  pytz                2023.3        pyhd8ed1ab_0             conda-forge
  readline            8.2           h9e318b2_1               conda-forge
  requests            2.31.0        pyhd8ed1ab_0             conda-forge
  scikit-learn        1.3.0         py310hd2c063c_0          conda-forge
  scipy               1.11.1        py310h3900cf1_0          conda-forge
  seaborn             0.12.2        hd8ed1ab_0               conda-forge
  seaborn-base        0.12.2        pyhd8ed1ab_0             conda-forge
  setuptools          68.0.0        pyhd8ed1ab_0             conda-forge
  six                 1.16.0        pyh6c4a22f_0             conda-forge
  snappy              1.1.10        h225ccf5_0               conda-forge
  sortedcontainers    2.4.0         pyhd8ed1ab_0             conda-forge
  sqlite              3.42.0        h2b0dec6_0               conda-forge
  statsmodels         0.14.0        py310hc1335a1_1          conda-forge
  threadpoolctl       3.2.0         pyha21a80b_0             conda-forge
  tidynamics          1.1.2         pyhd8ed1ab_0             conda-forge
  tk                  8.6.12        h5dbffcc_0               conda-forge
  tomli               2.0.1         pyhd8ed1ab_0             conda-forge
  tqdm                4.65.0        pyhd8ed1ab_1             conda-forge
  typing-extensions   4.7.1         hd8ed1ab_0               conda-forge
  typing_extensions   4.7.1         pyha770c72_0             conda-forge
  tzdata              2023c         h71feb2d_0               conda-forge
  unicodedata2        15.0.0        py310h90acd4f_0          conda-forge
  urllib3             2.0.4         pyhd8ed1ab_0             conda-forge
  wheel               0.41.0        pyhd8ed1ab_0             conda-forge
  xorg-libxau         1.0.11        h0dc2134_0               conda-forge
  xorg-libxdmcp       1.1.3         h35c211d_0               conda-forge
  xz                  5.2.6         h775f41a_0               conda-forge
  zstd                1.5.2         h829000d_7               conda-forge


--
Oliver Beckstein (he/his/him)

email: orbe...@mdanalysis.org
twitter: @orbeckst
GitHub: @orbeckst

MDAnalysis – a NumFOCUS fiscally sponsored project





ialibay

unread,
Jul 26, 2023, 5:58:33 AM7/26/23
to MDnalysis-devel
This is unfortunately something we can reproduce with github action runners on 2.5.0: see https://github.com/MDAnalysis/mdanalysis/actions/runs/5666928853/job/15354657132?pr=4210

I have opened the following issue so we can look into it: https://github.com/MDAnalysis/mdanalysis/issues/4211

P.S. Unfortunately we weren't running continual checks on mdanalysis versions currently in production. This will be addressed by https://github.com/MDAnalysis/mdanalysis/pull/4210

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