Currently within MDAnalysis there is a function select_atoms that will select certain atoms from the MDAnalysis universe, as of v.2.9 a new feature was introduced which allowed users to use water as a keyword within the select_atoms functions. In the current setup of CodeEntropy within the pyproject.toml we allow versions: 2.7, 2.8 and 2.9 but with the new waterEntropy #104 integration using the keyword water within the select_atoms will cause erorrs for users who do not use MDAnalysis version 2.9 or above. I propose we enforce the use of MDAnalysis of version 2.9 and above to avoid any conflicts and messy workarounds within CodeEntropy
Currently within
MDAnalysisthere is a functionselect_atomsthat will select certain atoms from theMDAnalysisuniverse, as ofv.2.9a new feature was introduced which allowed users to usewateras a keyword within theselect_atomsfunctions. In the current setup ofCodeEntropywithin thepyproject.tomlwe allow versions:2.7,2.8and2.9but with the newwaterEntropy#104 integration using the keywordwaterwithin theselect_atomswill cause erorrs for users who do not useMDAnalysisversion2.9or above. I propose we enforce the use ofMDAnalysisof version2.9and above to avoid any conflicts and messy workarounds withinCodeEntropy