diff --git a/src/alchemtest/amber/access.py b/src/alchemtest/amber/access.py index b1fabf6..8ad423b 100644 --- a/src/alchemtest/amber/access.py +++ b/src/alchemtest/amber/access.py @@ -145,6 +145,7 @@ def load_testfiles(): "no_dHdl_data_points": [testfiles_path / "no_dHdl_data_points.out.bz2"], "no_control_data": [testfiles_path / "no_control_data.out.bz2"], "no_atomic_section": [testfiles_path / "no_atomic_section.out.bz2"], + "high_and_wrong_number_of_mbar_windows": [testfiles_path / "high_and_wrong_number_of_mbar_windows.out.bz2"], } with open(testfiles_path / 'descr.rst') as rst_file: diff --git a/src/alchemtest/amber/testfiles/descr.rst b/src/alchemtest/amber/testfiles/descr.rst index d0112ee..6a91f66 100644 --- a/src/alchemtest/amber/testfiles/descr.rst +++ b/src/alchemtest/amber/testfiles/descr.rst @@ -15,6 +15,6 @@ Notes - no_useful_data.out.bz2: AMBER output file without useful data, truncated after the header - none_in_mbar.out.bz2: AMBER output file with a wrongly formatted MBAR section. Specifically, a lambda value in a MBAR section has been altered, so it dowsn't match with the other MBAR sections and the expected lambda values (0.2500 --> 0.2550) - not_finished_run.out.bz2: AMBER output file from an unterminated run - +- high_number_of_mbar_windows.out.bz2: AMBER output file from a run with high number of MBAR lambdas .. versionadded:: 0.7.0 diff --git a/src/alchemtest/amber/testfiles/high_and_wrong_number_of_mbar_windows.out.bz2 b/src/alchemtest/amber/testfiles/high_and_wrong_number_of_mbar_windows.out.bz2 new file mode 100644 index 0000000..2b33dd7 Binary files /dev/null and b/src/alchemtest/amber/testfiles/high_and_wrong_number_of_mbar_windows.out.bz2 differ