CalebBell / chemicals / 2324756589

Builds Branch Commit Type Ran Committer Via Coverage
2324756589 release 1.0.21 release push Caleb Bell github-actions pending completion   set done
2324721774 master Documentation change push Caleb Bell github-actions pending completion   set done
2230379290 release Begin work on understanding combustion properties of fuels push Caleb Bell github-actions pending completion   set done
2193198666 master Begin work on understanding combustion properties of fuels push Caleb Bell github-actions pending completion   set done
2180122171 release 1.0.20 release push Caleb Bell github-actions pending completion   set done
2177894510 master Add ChemSep radius of gyration data push Caleb Bell github-actions pending completion   set done
2177864219 master Add script to dump chemsep radius of gyration push Caleb Bell github-actions pending completion   set done
2177834205 master Add loading of new heat capacity data push Caleb Bell github-actions pending completion   set done
2177592497 master Add dump of data from psi4 for which chemicals are linear and which are not - also important for heat capacity push Caleb Bell github-actions pending completion   set done
2177502607 master Modify script to dump vibrational temperatures also push Caleb Bell github-actions pending completion   set done
2177367758 master Add entropy and enthalpy integral for new theoretically based heat capacity calculation push Caleb Bell github-actions pending completion   set done
2177062898 master Add radius of gyration function push Caleb Bell github-actions pending completion   set done
2174754952 master First pass at reader for .out files from psi4, only suceeding in converging molecules about 1/8th of the time :( push Caleb Bell github-actions pending completion   set done
2174576393 master Add script for psi4 to generate output files push Caleb Bell github-actions pending completion   set done
2174561011 master Add some gas heat capacity theory - calculate heat capacity from spectra push Caleb Bell github-actions pending completion   set done