Update analysis and converter unit tests so they check against reference values #647
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…nerated reference values
ChiCheng45
changed the title
…o check the properties against the original
# Conflicts: # MDANSE/Tests/UnitTests/Analysis/test_dynamics.py # MDANSE/Tests/UnitTests/Analysis/test_infrared.py # MDANSE/Tests/UnitTests/Analysis/test_structure.py # MDANSE/Tests/UnitTests/Analysis/test_thermodynamics.py
…ow cython code has been removed
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Description of work
Updated analysis unit tests so they check against reference values.
Updated converter unit tests so they check certain values against already converted files. improvedase has not been updated as I find that the trajectories they converted didn't look correct, this should be updated when improvedase is fixed.
Updated IR unit tests so that charges are specified.
Updated the DCD converter so the time series starts from zero.
This change should reduce some of the manual testing that we'll need to do, especially when we need to test results against previous versions.
Reference results for scattering-related jobs have not been added because of the dependence on the randomly generated qvectors. We could set the seed but I believe this still might lead to different qvectors if different library version are used and etc.
To test
Unit tests should pass. The CHARMM and NAMD trajectory converters should work as usual except the times should start from zero.