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missing Improp. Dihedrals section in AMBER FF topology tests #236

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orbeckst opened this issue Mar 10, 2023 · 1 comment · Fixed by #250
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missing Improp. Dihedrals section in AMBER FF topology tests #236

orbeckst opened this issue Mar 10, 2023 · 1 comment · Fixed by #250
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@orbeckst
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The tests

  • tests/fileformats/top/test_amber03star.py::TestAmber03star::test_mdrun
  • tests/fileformats/top/test_amber03w.py::TestAmber03w::test_mdrun

fail with

E           KeyError: "['Improper Dih.'] not in index"

for GROMACS 2022. Earlier versions pass.

This is a specific test for topology file manipulation. It may be harmless for other functionality in GW.
@orbeckst orbeckst added the bug label Mar 10, 2023
orbeckst added a commit that referenced this issue Mar 10, 2023
@orbeckst
skip topology scaling tests for AMBER03* and AMBER03w FF
e9a3d45 
See issue #236 for details.
orbeckst added a commit that referenced this issue Mar 10, 2023
@orbeckst
skip topology scaling tests for AMBER03* and AMBER03w FF
05c85c6 
See issue #236 for details.
orbeckst added a commit that referenced this issue Mar 10, 2023
@orbeckst
skip topology scaling tests for AMBER03* and AMBER03w FF
0563818 
See issue #236 for details.
@orbeckst orbeckst mentioned this issue Sep 5, 2023
Merged
orbeckst added a commit that referenced this issue Sep 5, 2023
@orbeckst
xfail specific tests (#236)
e32839e
orbeckst added a commit that referenced this issue Sep 14, 2023
@orbeckst
xfail specific tests (#236)
4ac3495
@orbeckst orbeckst linked a pull request Sep 14, 2023 that will close this issue
use pandas.testing.assert_frame_equal #250
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@orbeckst
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We'll XFAIL for gromacs >= 2022.

orbeckst added a commit that referenced this issue Sep 14, 2023
@orbeckst
xfail specific tests (#236)
c408802
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use pandas.testing.assert_frame_equal Becksteinlab/GromacsWrapper
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