From e9d5401ceaaadff4bbbe2523c58ba3fc068a5b1f Mon Sep 17 00:00:00 2001 From: Domenico Marson Date: Mon, 14 Nov 2022 12:55:59 +0100 Subject: [PATCH] added tests for the new regex (#86) Added the needed test for alchemlyb PR # 273, namely: a field=value without spaces around the equal sign, and a file where the initial simulation time can't be read. --- src/alchemtest/amber/access.py | 2 ++ src/alchemtest/amber/testfiles/descr.rst | 4 +++- .../testfiles/no_spaces_around_equal.out.bz2 | Bin 0 -> 4641 bytes .../no_starting_simulation_time.out.bz2 | Bin 0 -> 4638 bytes 4 files changed, 5 insertions(+), 1 deletion(-) create mode 100644 src/alchemtest/amber/testfiles/no_spaces_around_equal.out.bz2 create mode 100644 src/alchemtest/amber/testfiles/no_starting_simulation_time.out.bz2 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 0000000000000000000000000000000000000000..96b5b9b59d1b18fe283ac3cbf982e871427fd5c0 GIT binary patch literal 4641 zcmV++65j1XT4*^jL0KkKS#0eKB>)nAe}w=4^wM+p|N4Lb-}?Xm|MdU}00>|coXqLN z?_)}Hpe~x7)=gV#?|IzlCyS1kYHe!s*LpncY({R~p+(fz=PFj*kdz>RMwla02#gI0 zqXcSZk(Bifsh~YTZA?ZrG6n>ofDk0Y6DCYiG9IDoX#Gt`sP#QSXc_p(X^>$eApn3(K~wZ-rpjsJo~G1#6Vz#-XaMy9 z8U~sT4Ie+<{=2C}2Ac^YpxC`9z+$XGq2TaJ4UfSHz-&Ujrops^kU)b;h(I=kh@TYG z+2`@CeUYEfre9f+Venq2<>tJ`(1lso(xg`&GsG6|Jhb$@bf=D77kd&{z9$Ncqf&5^ zPB_pT-{RZ)mZndr>xY(iRp=ecFv! 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