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|
%global _empty_manifest_terminate_build 0
Name: python-chemsys
Version: 1.0.49
Release: 1
Summary: Interactive GUI based program that generates the overall species balance, system of ODEs needed for the solve_ivp and odeint method, and calculates the Jacobian both symbolically and numerically. The resulting code can easily be copied and pasted as is to be integrated with the aforementioned SciPy functions.
License: MIT License
URL: https://github.com/tjczec01/chemsys
Source0: https://mirrors.nju.edu.cn/pypi/web/packages/48/a6/bf0345e9940e0be99bce36f59ae93d74da559a7f01cfb7d64c1e2fd1ec9c/chemsys-1.0.49.tar.gz
BuildArch: noarch
%description
# Chemical System Generator
Generator for symbolic functions for both full and simple systems
* [Symbolic Generator](https://github.com/tjczec01/symbolgen/blob/master/symbolgen.ipynb)
# Symbol Generator
**chemsys.py** is a Gui based chemical reaction system generator that generates the right hand side (**RHS**) of a chemical system to be used with the [solve_ivp](https://docs.scipy.org/doc/scipy/reference/generated/scipy.integrate.solve_ivp.html) and [odeint](https://docs.scipy.org/doc/scipy/reference/generated/scipy.integrate.odeint.html#scipy.integrate.odeint) method, the **jacobian**, and the overall equations for each reactions and each individual chemical species. It will generate **Latex** formatted equations for the individual chemical reactions, overall mass balances for each species, and both symbolic and numerical text files for the **RHS** and **jacobian**.
# Installation
```pip install chemsys```
```conda install -c tjczec01 chemsys```
# 1. Chemical reactions
This program will generate the **Latex** forms of each individual reaction and then save them as both a **pdf** and **svg**. The string forms of the equations will be saved in a **text** (txt) file. An example of some inital reactions are given below.
* [Symbolic Generator](https://github.com/tjczec01/symbolgen/blob/master/symbolgen.ipynb)
# 2. Overall reactions for each chemical species
This program will generate the **Latex** forms of each individual reaction and then save them as both a **pdf** and **svg**. The string forms of the equations will be saved in a **text** (txt) file. An example of some inital reactions are given below.
* [Symbolic Generator](https://github.com/tjczec01/symbolgen/blob/master/symbolgen.ipynb)
# 3. Right Hand Side
The right hand side (**RHS**) of the system of equations will be generated both symbolically and with initial values substituted into their respective places. This is the required system for scipy's [solve_ivp](https://docs.scipy.org/doc/scipy/reference/generated/scipy.integrate.solve_ivp.html) and [odeint](https://docs.scipy.org/doc/scipy/reference/generated/scipy.integrate.odeint.html#scipy.integrate.odeint) method. This function requires a callable in the form of ``` fun(t, y):```
* [Symbolic Generator](https://github.com/tjczec01/symbolgen/blob/master/symbolgen.ipynb)
# 4. Jacobian
The **Jacobian matrix** is symbolically generated in order to improve the accuracy and speed of the solvers used in the aforementioned method.
* [Symbolic Generator](https://github.com/tjczec01/symbolgen/blob/master/symbolgen.ipynb)
# 5. Use
# 5.1 Generate all necessary lists and values as follows.
```
from chemsys.cs import gui, symbolgen
chemical_names, number_of_reactions, Initial_reactions, Equation_list, indvdf, filepath, kvalues, ea_values, r_gas, pdf_path = gui.fullgui()
```
# 5.2 Calculate the jacobian and all other desired functions as follows.
```
C_Symbols, K_Vals, EA_Vals, reactants, products, equations, slat, dlat, chem, chemD, chemw, right_hand_side, right_hand_sidef, Jac, Jac_numpy, Jac_math, Jac_Simple, lm, latex_matrix, Jac_symbol, Jac_numpy_symbol, Jac_math_symbol, Jac_simple_symbol, lm_symbol, latex_matrix_symbol, DLatb = symbolgen.fullgen(chemical_names, number_of_reactions, Initial_reactions, Equation_list, indvdf, filepath, kvalues, ea_values, r_gas, chemical_names, pdf_path)
```
# 6.1 References
Czechorski, Travis J, "A kinetic and thermodynamic model of ethylene dichloride pyrolysis." (2019). Electronic Theses and Dissertations. Paper 3359.
Retrieved from https://ir.library.louisville.edu/etd/3359
By Travis Czechorski under the supervision of Dr. Vance Jaeger.
%package -n python3-chemsys
Summary: Interactive GUI based program that generates the overall species balance, system of ODEs needed for the solve_ivp and odeint method, and calculates the Jacobian both symbolically and numerically. The resulting code can easily be copied and pasted as is to be integrated with the aforementioned SciPy functions.
Provides: python-chemsys
BuildRequires: python3-devel
BuildRequires: python3-setuptools
BuildRequires: python3-pip
%description -n python3-chemsys
# Chemical System Generator
Generator for symbolic functions for both full and simple systems
* [Symbolic Generator](https://github.com/tjczec01/symbolgen/blob/master/symbolgen.ipynb)
# Symbol Generator
**chemsys.py** is a Gui based chemical reaction system generator that generates the right hand side (**RHS**) of a chemical system to be used with the [solve_ivp](https://docs.scipy.org/doc/scipy/reference/generated/scipy.integrate.solve_ivp.html) and [odeint](https://docs.scipy.org/doc/scipy/reference/generated/scipy.integrate.odeint.html#scipy.integrate.odeint) method, the **jacobian**, and the overall equations for each reactions and each individual chemical species. It will generate **Latex** formatted equations for the individual chemical reactions, overall mass balances for each species, and both symbolic and numerical text files for the **RHS** and **jacobian**.
# Installation
```pip install chemsys```
```conda install -c tjczec01 chemsys```
# 1. Chemical reactions
This program will generate the **Latex** forms of each individual reaction and then save them as both a **pdf** and **svg**. The string forms of the equations will be saved in a **text** (txt) file. An example of some inital reactions are given below.
* [Symbolic Generator](https://github.com/tjczec01/symbolgen/blob/master/symbolgen.ipynb)
# 2. Overall reactions for each chemical species
This program will generate the **Latex** forms of each individual reaction and then save them as both a **pdf** and **svg**. The string forms of the equations will be saved in a **text** (txt) file. An example of some inital reactions are given below.
* [Symbolic Generator](https://github.com/tjczec01/symbolgen/blob/master/symbolgen.ipynb)
# 3. Right Hand Side
The right hand side (**RHS**) of the system of equations will be generated both symbolically and with initial values substituted into their respective places. This is the required system for scipy's [solve_ivp](https://docs.scipy.org/doc/scipy/reference/generated/scipy.integrate.solve_ivp.html) and [odeint](https://docs.scipy.org/doc/scipy/reference/generated/scipy.integrate.odeint.html#scipy.integrate.odeint) method. This function requires a callable in the form of ``` fun(t, y):```
* [Symbolic Generator](https://github.com/tjczec01/symbolgen/blob/master/symbolgen.ipynb)
# 4. Jacobian
The **Jacobian matrix** is symbolically generated in order to improve the accuracy and speed of the solvers used in the aforementioned method.
* [Symbolic Generator](https://github.com/tjczec01/symbolgen/blob/master/symbolgen.ipynb)
# 5. Use
# 5.1 Generate all necessary lists and values as follows.
```
from chemsys.cs import gui, symbolgen
chemical_names, number_of_reactions, Initial_reactions, Equation_list, indvdf, filepath, kvalues, ea_values, r_gas, pdf_path = gui.fullgui()
```
# 5.2 Calculate the jacobian and all other desired functions as follows.
```
C_Symbols, K_Vals, EA_Vals, reactants, products, equations, slat, dlat, chem, chemD, chemw, right_hand_side, right_hand_sidef, Jac, Jac_numpy, Jac_math, Jac_Simple, lm, latex_matrix, Jac_symbol, Jac_numpy_symbol, Jac_math_symbol, Jac_simple_symbol, lm_symbol, latex_matrix_symbol, DLatb = symbolgen.fullgen(chemical_names, number_of_reactions, Initial_reactions, Equation_list, indvdf, filepath, kvalues, ea_values, r_gas, chemical_names, pdf_path)
```
# 6.1 References
Czechorski, Travis J, "A kinetic and thermodynamic model of ethylene dichloride pyrolysis." (2019). Electronic Theses and Dissertations. Paper 3359.
Retrieved from https://ir.library.louisville.edu/etd/3359
By Travis Czechorski under the supervision of Dr. Vance Jaeger.
%package help
Summary: Development documents and examples for chemsys
Provides: python3-chemsys-doc
%description help
# Chemical System Generator
Generator for symbolic functions for both full and simple systems
* [Symbolic Generator](https://github.com/tjczec01/symbolgen/blob/master/symbolgen.ipynb)
# Symbol Generator
**chemsys.py** is a Gui based chemical reaction system generator that generates the right hand side (**RHS**) of a chemical system to be used with the [solve_ivp](https://docs.scipy.org/doc/scipy/reference/generated/scipy.integrate.solve_ivp.html) and [odeint](https://docs.scipy.org/doc/scipy/reference/generated/scipy.integrate.odeint.html#scipy.integrate.odeint) method, the **jacobian**, and the overall equations for each reactions and each individual chemical species. It will generate **Latex** formatted equations for the individual chemical reactions, overall mass balances for each species, and both symbolic and numerical text files for the **RHS** and **jacobian**.
# Installation
```pip install chemsys```
```conda install -c tjczec01 chemsys```
# 1. Chemical reactions
This program will generate the **Latex** forms of each individual reaction and then save them as both a **pdf** and **svg**. The string forms of the equations will be saved in a **text** (txt) file. An example of some inital reactions are given below.
* [Symbolic Generator](https://github.com/tjczec01/symbolgen/blob/master/symbolgen.ipynb)
# 2. Overall reactions for each chemical species
This program will generate the **Latex** forms of each individual reaction and then save them as both a **pdf** and **svg**. The string forms of the equations will be saved in a **text** (txt) file. An example of some inital reactions are given below.
* [Symbolic Generator](https://github.com/tjczec01/symbolgen/blob/master/symbolgen.ipynb)
# 3. Right Hand Side
The right hand side (**RHS**) of the system of equations will be generated both symbolically and with initial values substituted into their respective places. This is the required system for scipy's [solve_ivp](https://docs.scipy.org/doc/scipy/reference/generated/scipy.integrate.solve_ivp.html) and [odeint](https://docs.scipy.org/doc/scipy/reference/generated/scipy.integrate.odeint.html#scipy.integrate.odeint) method. This function requires a callable in the form of ``` fun(t, y):```
* [Symbolic Generator](https://github.com/tjczec01/symbolgen/blob/master/symbolgen.ipynb)
# 4. Jacobian
The **Jacobian matrix** is symbolically generated in order to improve the accuracy and speed of the solvers used in the aforementioned method.
* [Symbolic Generator](https://github.com/tjczec01/symbolgen/blob/master/symbolgen.ipynb)
# 5. Use
# 5.1 Generate all necessary lists and values as follows.
```
from chemsys.cs import gui, symbolgen
chemical_names, number_of_reactions, Initial_reactions, Equation_list, indvdf, filepath, kvalues, ea_values, r_gas, pdf_path = gui.fullgui()
```
# 5.2 Calculate the jacobian and all other desired functions as follows.
```
C_Symbols, K_Vals, EA_Vals, reactants, products, equations, slat, dlat, chem, chemD, chemw, right_hand_side, right_hand_sidef, Jac, Jac_numpy, Jac_math, Jac_Simple, lm, latex_matrix, Jac_symbol, Jac_numpy_symbol, Jac_math_symbol, Jac_simple_symbol, lm_symbol, latex_matrix_symbol, DLatb = symbolgen.fullgen(chemical_names, number_of_reactions, Initial_reactions, Equation_list, indvdf, filepath, kvalues, ea_values, r_gas, chemical_names, pdf_path)
```
# 6.1 References
Czechorski, Travis J, "A kinetic and thermodynamic model of ethylene dichloride pyrolysis." (2019). Electronic Theses and Dissertations. Paper 3359.
Retrieved from https://ir.library.louisville.edu/etd/3359
By Travis Czechorski under the supervision of Dr. Vance Jaeger.
%prep
%autosetup -n chemsys-1.0.49
%build
%py3_build
%install
%py3_install
install -d -m755 %{buildroot}/%{_pkgdocdir}
if [ -d doc ]; then cp -arf doc %{buildroot}/%{_pkgdocdir}; fi
if [ -d docs ]; then cp -arf docs %{buildroot}/%{_pkgdocdir}; fi
if [ -d example ]; then cp -arf example %{buildroot}/%{_pkgdocdir}; fi
if [ -d examples ]; then cp -arf examples %{buildroot}/%{_pkgdocdir}; fi
pushd %{buildroot}
if [ -d usr/lib ]; then
find usr/lib -type f -printf "/%h/%f\n" >> filelist.lst
fi
if [ -d usr/lib64 ]; then
find usr/lib64 -type f -printf "/%h/%f\n" >> filelist.lst
fi
if [ -d usr/bin ]; then
find usr/bin -type f -printf "/%h/%f\n" >> filelist.lst
fi
if [ -d usr/sbin ]; then
find usr/sbin -type f -printf "/%h/%f\n" >> filelist.lst
fi
touch doclist.lst
if [ -d usr/share/man ]; then
find usr/share/man -type f -printf "/%h/%f.gz\n" >> doclist.lst
fi
popd
mv %{buildroot}/filelist.lst .
mv %{buildroot}/doclist.lst .
%files -n python3-chemsys -f filelist.lst
%dir %{python3_sitelib}/*
%files help -f doclist.lst
%{_docdir}/*
%changelog
* Wed May 17 2023 Python_Bot <Python_Bot@openeuler.org> - 1.0.49-1
- Package Spec generated
|
