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Analyzed 12 months ago. based on code collected over 4 years ago.

Commit Message	Contributor	Files Modified	Lines Added	Lines Removed	Code Location	Date
Aug 25, 2020 — Sep 24, 2020 Showing page 10 of 97 Search / Filter on:
Another Vector / units / need .value() fix	Christopher Woods	More...				about 2 years ago
No - this is the right fix ;-). I need to call '.value()' on the GeneralUnits returned by Vector so that these can be correctly converted to BioSimSpace Length units (and GeneralUnit doesn't propogate further into any BioSimSpace code).	Christopher Woods	More...				about 2 years ago
Another small change needed for compatibility with 2023_X sire.	Christopher Woods	More...				about 2 years ago
Fixed a bug found through Exscientia's branch with excellent unit testing.	Christopher Woods	More...				about 2 years ago
We also need to use `molecules with property ...` syntax here.	Christopher Woods	More...				about 2 years ago
Fixed one break - the property search needs to say what view level to search. Using `property is_perturbable` on a System will be looking for that property at System level (which doesn't give anything yet as System isn't part of the search code).	Christopher Woods	More...				about 2 years ago
Merge branch 'devel' of https://github.com/michellab/Sire into feat_2023_0	Christopher Woods	More...				about 2 years ago
Ok - I've (finally) finished the first pass through the search cheat sheet.	Christopher Woods	More...				about 2 years ago
I've cleaned up the grammar code and updated the tests where brackets are needed to specify precedence.	Christopher Woods	More...				about 2 years ago
Ok - this is working. Now have lhsRule and rhsRule for most things. Had to fix the "atoms with property in molecules with property" test as I do need to use brackets to specify the right order of operations.	Christopher Woods	More...				about 2 years ago
Yes - I have understood things. I've cleaned it up to properly define a lhsRule and rhsRule and will now rework the binary expressions to use these.	Christopher Woods	More...				about 2 years ago
Ok - got it. I use ExpressionPartRule for the left hand side (LHS) of any binary rule. ExpressionRule can be on the right hand side (RHS).	Christopher Woods	More...				about 2 years ago
Nearly there - I am deep in the boost::spirit way of thinking and it almost makes sense...	Christopher Woods	More...				about 2 years ago
Moving 'within' searches to use expressions rather than ID objects (so can type 'element C within 5 of water'). This will push me to fix the token arrangement so that they can nest properly without crashing the lemmer via infinite recursion.	Christopher Woods	More...				about 2 years ago
Written the cheat help on custom user tokens. This forced quite a lot of cleaning and fixing to make token handling more robust, make the errors more meaningful, and to reduce confusion about its behaviour	Christopher Woods	More...				about 2 years ago
Made the error handling and warning reporting for Gromacs topology files better. Warnings are better captured (preventing thousands of repeat warnings), while also being better presented to the user as warnings. The warnings for a molecule are also now printed as part of any exception on file load, with the errors now captured in the right place so that we don't get confusing messages.	Christopher Woods	More...				about 2 years ago
Make sure to build against latest Sire patch release.	Lester Hedges	More...				about 2 years ago
Update test to check that dummy atom masses are the same at lambda=0/1.	Lester Hedges	More...				about 2 years ago
Updates for the 2023.0.2 release.	Lester Hedges	More...				about 2 years ago
Exclude dummy atoms during mass repartitioning. [ref michellab/BioSimSpace#405]	Lester Hedges	More...				about 2 years ago
Correctly handle dummy atoms in merged molecule during HMR. [closes #405]	Lester Hedges	More...				about 2 years ago
Custom restraint system in AMBER and GROMACS (#43)	Miroslav Suruzhon	More...				about 2 years ago
Added some docs about searching for water and protein molecules	Christopher Woods	More...				about 2 years ago
Fixed and added tests for property comparisons that have units - these now assume the default unit for the dimension being tested. This can be changed by the user.	Christopher Woods	More...				about 2 years ago
Unify the behaviour of the restart in Gromacs and Amber (#40)	Zhiyi Wu	More...				about 2 years ago
A bit of deep complex work to allow automatic casting from Unit/GeneralUnit types to Property within the C++ layer (this is pretty automatic in the Python layer). This allows the C++ search code to now understand that a value is a unit, and to perform (currently dimensionless) value comparisons. Searches like	Christopher Woods	More...				about 2 years ago
Updating website.	BioSimSpaceBot	More...				about 2 years ago
Merge pull request #402 from michellab/feature-disulphide	Lester Hedges	More...				about 2 years ago
More progress writing the search cheat sheet.	Christopher Woods	More...				about 2 years ago
Try removing build directory to free up space during conda build.	Lester Hedges	More...				about 2 years ago

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