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diff --git a/python-chemsys.spec b/python-chemsys.spec new file mode 100644 index 0000000..731eac6 --- /dev/null +++ b/python-chemsys.spec @@ -0,0 +1,249 @@ +%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 |