diff --git a/src/alchemtest/amber/access.py b/src/alchemtest/amber/access.py index 8ad423b..36122ef 100644 --- a/src/alchemtest/amber/access.py +++ b/src/alchemtest/amber/access.py @@ -146,6 +146,8 @@ def load_testfiles(): "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"], + "no_spaces_around_equal": [testfiles_path / "no_spaces_around_equal.out.bz2"], + "no_starting_simulation_time": [testfiles_path / "no_starting_simulation_time.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 6a91f66..2a9ea9c 100644 --- a/src/alchemtest/amber/testfiles/descr.rst +++ b/src/alchemtest/amber/testfiles/descr.rst @@ -15,6 +15,8 @@ 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 +- high_number_of_mbar_windows.out.bz2: AMBER output file from a run with high number of MBAR lambdas +- no_spaces_around_equal.out.bz2: AMBER output file where there are no spaces around the '=' sign in the ' begin time read from' section +- no_starting_simulation_time.out.bz2: AMBER output file where the starting simulation time is not read .. versionadded:: 0.7.0 diff --git a/src/alchemtest/amber/testfiles/no_spaces_around_equal.out.bz2 b/src/alchemtest/amber/testfiles/no_spaces_around_equal.out.bz2 new file mode 100644 index 0000000..96b5b9b Binary files /dev/null and b/src/alchemtest/amber/testfiles/no_spaces_around_equal.out.bz2 differ diff --git a/src/alchemtest/amber/testfiles/no_starting_simulation_time.out.bz2 b/src/alchemtest/amber/testfiles/no_starting_simulation_time.out.bz2 new file mode 100644 index 0000000..f2a0b45 Binary files /dev/null and b/src/alchemtest/amber/testfiles/no_starting_simulation_time.out.bz2 differ