Merge pull request #78 from DrDomenicoMarson/added_missing_test_for_MBAR

added case for wrong/long number of MBAR states
alchemistry · Oct 16, 2022 · 428952c · 428952c
2 parents 6407137 + 95365ea
commit 428952c
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Showing 3 changed files with 2 additions and 1 deletion.
diff --git 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
@@ -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