pMuTT

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Question

1

Hello, I'm trying to model the decomposition:  I'm referencing the "reactions" example: https://notebooks.gesis.org/binder/jupyter/user/vlachosgroup-pmutt-z5bmvquq/notebooks/docs/source/examples_jupyter/reactions/reactions.ipynb and doing the calculation in a google collab notebook. Where should I go to get the...

Sorin-Jayaweera

Many floating point unit tests use numpy's [``assert_almost_equal``](https://numpy.org/doc/stable/reference/generated/numpy.testing.assert_almost_equal.html). However, this sometimes incorrectly passes for very small numbers. Instead, we should use [``assert_allclose``](https://numpy.org/doc/stable/reference/generated/numpy.testing.assert_allclose.html#numpy.testing.assert_allclose) instead.

jonlym

Documentation request : kwargs, partial pressures and 2D phase diagrams

1

Hello, I find it hard to get information on how to use kwargs to compute the effects of **partial pressures on Gibbs free energies**. I've managed to do some calculations...

MCVifpen

**Is your feature request related to a problem? Please describe.** I wish to be able to write gasphase reactions in cti-format for cantera/openmkm. As of now it seems to me...

francescalb

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...

googhgoo

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....

googhgoo

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...

googhgoo

Current spreadsheet entries support ab initio data from DFT simulations. pMuTT can also use empirical relationships (NASA, NASA9, Shomate) when creating input files for Chemkin (thermdat) or openMKM (therm.xml). Allow...

wittregr

Currently pMuTT only allows one reaction delimiter when parsing reaction strings. There are time when both reverisble and irreverisble reactions might be required. This would take more than one reaction...

wittregr

xlrd, used by Pandas to read Excel files no longer supports .xlsx Excel workbook files

4

**Version of pMuTT** pmutt 1.2.21 **Describe the bug** Version 2.0+ of xlrd no longer supports reading Excel .xlxs files. This is the default Excel workbook file for current Excel version....

wittregr