Geun Ho Gu

Dear fireworks team and contributor, I'm currently working with a server that have firewalled login node that prevents mongo communication on top of the offline computation nodes. I'd like to...

Converting pmutt.reaction.Reaction to modified Arrhenius equation

3

**Describe the solution you'd like** MKM packages such as chemkin and Cantera uses modified Arrhenius equation which looks like: k = A*T^(b)*e^(-Ea/RT) Typically, we run isothermal reactor, so We simply...

Symmetry number calculation capability

1

With the atomic structure of the molecule, we can automatically calculate the symmetry number, which is currently not automated. I'm automatically calculating it using pymatgen and a look up table....

get_EoRT_act calculates HoRT_act

2

**Version of pMuTT** 1.2.21 **Describe the bug** Hello, When we use get_EoRT_act to calculate activation energy, it actually calculates get_HoRT to calculate activation energy. This maybe due to the difference...

High level interface for numbers

1

Instead of using python floats for variables (wavenumbers, energy, etc, ...), we can build a physical variable class. This class would automatically takes care of unit mismatch. For example, we...