First open source release of POMSimulator:
- Simulation files located in
simulations/:- test simulation for a subset of compounds to check that the installation was successful (simulation_test)
- real simulation for the complete set of isopolyoxotungstates (simulation_tungstates)
- Internal functions located in
pomsimulator/modulesto perform the following tasks:- generation of the chemical reaction network (graph_module)
- setting and resolution of the speciation models (msce_module)
- parsing data from Amsterdam Density Functional outputs version 2019 (text_module)
- performing statistical treatment of the results (stats_module)
- plotting the reaction networks and speciation diagrams (plotting_module)
- storing experimental data (Database)
- Inputs of ADF are stored in
inputs/, the outputs generated by POMSimulator (including formations constants, reaction network and plots)
are stored inoutputs/and the manual is found indocs/ - A set of useful scripts for working with the formation constants computed from the simulations can be found in
utilities/