Python 3.12

.github/workflows/test.yml

@@ -12,7 +12,7 @@ jobs:
     strategy:
       matrix:
         os: [ubuntu-20.04, windows-latest, macOS-latest]
-        python-version: [3.5, 3.6, 3.7, 3.8, 3.9, 3.10.0, 3.11.0]
+        python-version: [3.5, 3.6, 3.7, 3.8, 3.9, 3.10.0, 3.11.0, 3.12.0]
     steps:
     - uses: actions/checkout@v2
     - name: Set up Python ${{ matrix.python-version }}
@@ -22,8 +22,7 @@ jobs:
     - name: Installation
       run: |
         python -m pip install --upgrade pip
-        pip install -r requirements.txt
-        python setup.py install
+        pip install .
     - name: First test
       run: |
         opem test

CHANGELOG.md

@@ -12,9 +12,11 @@ and this project adheres to [Semantic Versioning](http://semver.org/spec/v2.0.0.
 - License updated
 - `Python 3.10` added to `test.yml`
 - `Python 3.11` added to `test.yml`
+- `Python 3.12` added to `test.yml`
 - Logo updated
 - `AUTHORS.md` updated
 - `README.md` modified
+- `INSTALL.md` modified
 - Test system modified
 - Setup system modified
 - CLI mode updated

INSTALL.md

@@ -5,26 +5,17 @@
 	- [x] Select `Add to PATH` option
 	- [x] Select `Install pip` option
 - Download [Version 1.3](https://github.com/ecsim/opem/archive/v1.3.zip) or [Latest Source ](https://github.com/ecsim/opem/archive/master.zip)
-- Run `pip install -r requirements.txt` or `pip3 install -r requirements.txt` (Need root access)
-- Run `python3 setup.py install` or `python setup.py install` (Need root access)				
+- Run `pip install .`			
 
 ### PyPI
-
-
 - Check [Python Packaging User Guide](https://packaging.python.org/installing/)     
-- Run `pip install opem` or `pip3 install opem` (Need root access)
-
-### Easy Install
-
-- Run `easy_install --upgrade opem` (Need root access)
+- Run `pip install opem==1.3`
 
 ### Conda
-
 - Check [Conda Managing Package](https://conda.io)
-- `conda install -c ecsim opem` (Need root access)
+- `conda install -c ecsim opem`
 
 ### GUI
-
 - OPEM GUI is available [here](https://github.com/ECSIM/gopem)			
 
 ### Exe Version (Only Windows)
@@ -43,7 +34,7 @@
 - Download and install [Python3.x](https://www.python.org/downloads/) (>=3.5, 64/32 bit) 
 	- [x] Select `Add to PATH` option
 	- [x] Select `Install pip` option
-- Run `pip install opem` or `pip3 install opem` (Need root access)
+- Run `pip install .`
 - Configure Python interpreter
 ```matlab
 >> pyversion PYTHON_EXECUTABLE_FULL_PATH

README.md

@@ -1553,10 +1553,6 @@ Download [OPEM.bib](http://www.ecsim.ir/opem/OPEM.bib)(BibTeX Format)
 		<td align="center">Zenodo</td>
 		<td align="center"><a href="https://doi.org/10.5281/zenodo.1133110"><img src="https://zenodo.org/badge/DOI/10.5281/zenodo.1133110.svg" alt="DOI"></a></td>
 	</tr>
-	<tr>
-		<td align="center">Researchgate</td>
-		<td align="center"><a href="https://www.researchgate.net/project/Open-Source-Electrochemistry-Simulation-Toolbox"><img src="https://img.shields.io/badge/Researchgate-OPEM-yellow.svg"></a></td>
-	</tr>
 </table>									
 
 

opem/Test/test_Amphlett.py

@@ -1,9 +1,12 @@
 # -*- coding: utf-8 -*-
 '''
 >>> import os
+>>> from math import isclose
 >>> from opem.Static.Amphlett import *
 >>> import random
 >>> import shutil
+>>> ABS_TOL = 1e-12
+>>> REL_TOL = 0
 >>> T=343.15
 >>> PH2=1
 >>> PO2=1
@@ -14,16 +17,11 @@
 >>> N=1
 >>> Jn=0.003
 >>> JMax=0.469
->>> Enernst_Calc(T,PH2,PO2)
-1.19075
->>> CH2_Calc(PH2,T)
-7.330294784824117e-07
->>> CO2_Calc(PO2,T)
-8.402541445801334e-07
->>> Rho_Calc(i,A,T,lambda_param)
-4.978789826264977
->>> Xi2_Calc(A,PH2,T)
-0.0030373688787134006
+>>> assert isclose(Enernst_Calc(T,PH2,PO2), 1.19075, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(CH2_Calc(PH2,T), 7.330294784824117e-07, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(CO2_Calc(PO2,T), 8.402541445801334e-07, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Rho_Calc(i,A,T,lambda_param), 4.978789826264977, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Xi2_Calc(A,PH2,T), 0.0030373688787134006, abs_tol=ABS_TOL, rel_tol=REL_TOL)
 >>> Eta_Conc_Calc(i,A,Jn,JMax)
 0
 >>> Eta_Ohmic_Calc(i,l,A,T,lambda_param)
@@ -613,28 +611,17 @@
 Done!
 >>> Amphlett_Data["Status"]
 True
->>> Amphlett_Data["P"][5]
-0.4825573089702401
->>> Amphlett_Data["I"][5]
-0.5
->>> Amphlett_Data["V"][5]
-0.9651146179404801
->>> Amphlett_Data["EFF"][5]
-0.6186632166285129
->>> Amphlett_Data["Ph"][5]
-0.13244269102975992
->>> Amphlett_Data["V0"]
-1.004092712293457
->>> Amphlett_Data["K"]
--0.055817073316848265
->>> Amphlett_Data["Eta_Active"][5]
-0.22466052101362555
->>> Amphlett_Data["Eta_Conc"][5]
-9.772219884285375e-05
->>> Amphlett_Data["Eta_Ohmic"][5]
-0.0008771388470514419
->>> Amphlett_Data["VE"][5]
-0.9761841756350329
+>>> assert isclose(Amphlett_Data["P"][5], 0.4825573089702401, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Amphlett_Data["I"][5], 0.5, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Amphlett_Data["V"][5], 0.9651146179404801, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Amphlett_Data["EFF"][5], 0.6186632166285129, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Amphlett_Data["Ph"][5], 0.13244269102975992, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Amphlett_Data["V0"], 1.004092712293457, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Amphlett_Data["K"], -0.055817073316848265, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Amphlett_Data["Eta_Active"][5], 0.22466052101362555, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Amphlett_Data["Eta_Conc"][5], 9.772219884285375e-05, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Amphlett_Data["Eta_Ohmic"][5], 0.0008771388470514419, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Amphlett_Data["VE"][5], 0.9761841756350329, abs_tol=ABS_TOL, rel_tol=REL_TOL)
 >>> Test_Vector={"T":3432222.15,"PH2":1,"PO2":1,"i-start":5,"i-stop":0,"i-step":-2,"A":50.6,"l":0.0178,"lambda":23,"N":1,"R":0,"JMax":1.5,"Name":"test1"}
 >>> Amphlett_Data=Static_Analysis(InputMethod=Test_Vector,TestMode=True)
 ###########

opem/Test/test_Chakraborty.py

@@ -2,7 +2,10 @@
 '''
 >>> from opem.Dynamic.Chakraborty import *
 >>> import os
+>>> from math import isclose
 >>> import shutil
+>>> ABS_TOL = 1e-12
+>>> REL_TOL = 0
 >>> Test_Vector=Chakraborty_Standard_Vector = {"T": 1273,"E0": 0.6,"u":0.8,"N0": 1,"R": 3.28125 * 10**(-3),"KH2O": 0.000281,"KH2": 0.000843,"KO2": 0.00252,"rho": 1.145,"i-start": 245,"i-stop": 250,"i-step": 0.1,"Name": "test1"}
 >>> Chakraborty_Data=Dynamic_Analysis(InputMethod=Test_Vector, TestMode=True)
 ###########
@@ -613,65 +616,45 @@
 Done!
 >>> Chakraborty_Data["Status"]
 True
->>> Chakraborty_Data["P"][5]
-74.69521188767807
->>> Chakraborty_Data["I"][5]
-245.5
->>> Chakraborty_Data["V"][5]
-0.3042574822308679
->>> Chakraborty_Data["EFF"][5]
-0.16424155586011763
->>> Chakraborty_Data["PO2"][5]
-0.0002987217000167565
->>> Chakraborty_Data["PH2"][5]
-0.0003772905557065783
->>> Chakraborty_Data["PH2O"][5]
-0.0045274866684789404
->>> Chakraborty_Data["Ph"][5]
-227.26978811232192
->>> Chakraborty_Data["VE"][5]
-0.3042574822308455
->>> Chakraborty_Data["V0"]
-1.109804357228015
->>> Chakraborty_Data["K"]
--0.0032812499999884705
->>> Chakraborty_Data["Nernst Gain"][5]
-0.1509273439765929
->>> Chakraborty_Data["Ohmic Loss"][5]
-0.805546875
+>>> assert isclose(Chakraborty_Data["P"][5], 74.69521188767807, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Chakraborty_Data["I"][5], 245.5, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Chakraborty_Data["V"][5], 0.3042574822308679, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Chakraborty_Data["EFF"][5], 0.16424155586011763, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Chakraborty_Data["PO2"][5], 0.0002987217000167565, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Chakraborty_Data["PH2"][5], 0.0003772905557065783, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Chakraborty_Data["PH2O"][5], 0.0045274866684789404, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Chakraborty_Data["Ph"][5], 227.26978811232192, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Chakraborty_Data["VE"][5], 0.3042574822308455, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Chakraborty_Data["V0"], 1.109804357228015, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Chakraborty_Data["K"], -0.0032812499999884705, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Chakraborty_Data["Nernst Gain"][5], 0.1509273439765929, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Chakraborty_Data["Ohmic Loss"][5], 0.805546875, abs_tol=ABS_TOL, rel_tol=REL_TOL)
 >>> Chakraborty_Data=Dynamic_Analysis(InputMethod={}, TestMode=True, PrintMode=False)
 >>> Chakraborty_Data["Status"]
 False
->>> Vcell_Calc(Enernst = 0.6, Nernst_Gain=0.2, Ohmic_Loss=0.1, N=1)
-0.7
+>>> assert isclose(Vcell_Calc(Enernst = 0.6, Nernst_Gain=0.2, Ohmic_Loss=0.1, N=1), 0.7, abs_tol=ABS_TOL, rel_tol=REL_TOL)
 >>> Vcell_Calc(Enernst = 0.6, Nernst_Gain=0.2, Ohmic_Loss=0.1, N=None)
 [Error] Vcell Calculation Error (Enernst:0.6, Nernst_Gain:0.2, Ohmic_Loss:0.1, N:None)
->>> Enernst_Calc(E0=0.6, N0=2, T=1273, PH2=1, PO2=1, PH2O=1)
-1.2
+>>> assert isclose(Enernst_Calc(E0=0.6, N0=2, T=1273, PH2=1, PO2=1, PH2O=1), 1.2, abs_tol=ABS_TOL, rel_tol=REL_TOL)
 >>> Enernst_Calc(E0=0.6, N0=2, T=1273, PH2=1, PO2=1, PH2O=None)
 [Error] Enernst Calculation Failed (E0:0.6, N0:2, T:1273, PH2:1, PO2:1, PH2O:None)
->>> PH2_Calc(KH2=0.0000002, u=0.8, I=1)
-0.006477717687589522
+>>> assert isclose(PH2_Calc(KH2=0.0000002, u=0.8, I=1), 0.006477717687589522, abs_tol=ABS_TOL, rel_tol=REL_TOL)
 >>> PH2_Calc(KH2=0.0000002, u=0.8, I=None)
 [Error] PH2 Calculation Failed (KH2:2e-07, u:0.8, I:None)
->>> PO2_Calc(KO2=0.00002, u=0.8, rHO=1.1145, I=1)
-0.00016105657884531684
+>>> assert isclose(PO2_Calc(KO2=0.00002, u=0.8, rHO=1.1145, I=1), 0.00016105657884531684, abs_tol=ABS_TOL, rel_tol=REL_TOL)
 >>> PO2_Calc(KO2=0.00002, u=0.8, rHO=1.1145, I=None)
 [Error] PO2 Calculation Failed (KO2:2e-05, u:0.8, rHO:1.1145, I:None)
->>> PH2O_Calc(KH2O=0.000002, I=1)
-0.002591087075035809
+>>> assert isclose(PH2O_Calc(KH2O=0.000002, I=1), 0.002591087075035809, abs_tol=ABS_TOL, rel_tol=REL_TOL)
 >>> PH2O_Calc(KH2O=0.000002, I=None)
 [Error] PH2O Calculation Failed (KH2O:2e-06, I:None)
->>> Nernst_Gain_Calc(T=1273, I=10)
-0.06314815567790123
+>>> assert isclose(Nernst_Gain_Calc(T=1273, I=10), 0.06314815567790123, abs_tol=ABS_TOL, rel_tol=REL_TOL)
 >>> Nernst_Gain_Calc(T=1273, I=None)
 [Error] Nernst Gain Calculation Error (T:1273, I:None)
 >>> Ohmic_Loss_Calc(Rint=2, I=10)
 20
 >>> Ohmic_Loss_Calc(Rint=None, I=10)
 [Error] Ohmic Loss Calculation Error (Rint:None, I:10)
->>> Efficiency_Calc(0.7,0.8,1)
-0.3778677462887989
+>>> assert isclose(Efficiency_Calc(0.7,0.8,1), 0.3778677462887989, abs_tol=ABS_TOL, rel_tol=REL_TOL)
 >>> Efficiency_Calc(0.7,None,1)
 [Error] PEM Efficiency Calculation Failed (Vcell:0.7, u:None, N:1)
 >>> Test_Vector={"T": 1273,"E0": 0.6,"u":0.8,"N0": 1,"R": 3.28125 * 10**(-3),"KH2O": 0.000281,"KH2": 0.000843,"KO2": 0.00252,"rho": 1.145,"i-start": 250,"i-stop":249 ,"i-step": -0.1,"Name": "test1"}

opem/Test/test_Chamberline_Kim.py

@@ -1,6 +1,7 @@
 # -*- coding: utf-8 -*-
 '''
 >>> import os
+>>> from math import isclose
 >>> from opem.Static.Chamberline_Kim import *
 >>> import shutil
 >>> E0=0.982
@@ -10,8 +11,9 @@
 >>> n=9.45
 >>> i=1
 >>> A=50.0
->>> Vcell_Calc(E0,b,R,m,n,i,A)
-1.244827379954939
+>>> ABS_TOL = 1e-12
+>>> REL_TOL = 0
+>>> assert isclose(Vcell_Calc(E0,b,R,m,n,i,A), 1.244827379954939, abs_tol=ABS_TOL, rel_tol=REL_TOL)
 >>> Vcell_Calc(None,b,R,m,n,i,A)
 [Error] Vcell Calculation Error (E0:None, b:0.0689, R:0.328, m:0.000125, n:9.45, i:1, A:50.0)
 >>> Chamberline_Data=Static_Analysis(InputMethod={}, TestMode=True,PrintMode=False)
@@ -265,24 +267,16 @@
 ###########
 Report is generating ...
 Done!
->>> Chamberline_Kim_Data["P"][5]
-1.820393802022961
+>>> assert isclose(Chamberline_Kim_Data["P"][5], 1.820393802022961, abs_tol=ABS_TOL, rel_tol=REL_TOL)
 >>> Chamberline_Kim_Data["Status"]
 True
->>> Chamberline_Kim_Data["I"][5]
-1.5
->>> Chamberline_Kim_Data["V"][5]
-1.2135958680153074
->>> Chamberline_Kim_Data["EFF"][5]
-0.7779460692405816
->>> Chamberline_Kim_Data["Ph"][5]
-0.02460619797703889
->>> Chamberline_Kim_Data["V0"]
-1.2696835857181188
->>> Chamberline_Kim_Data["K"]
--0.0372516118425709
->>> Chamberline_Kim_Data["VE"][5]
-1.2138061679542624
+>>> assert isclose(Chamberline_Kim_Data["I"][5], 1.5, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Chamberline_Kim_Data["V"][5], 1.2135958680153074, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Chamberline_Kim_Data["EFF"][5], 0.7779460692405816, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Chamberline_Kim_Data["Ph"][5], 0.02460619797703889, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Chamberline_Kim_Data["V0"], 1.2696835857181188, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Chamberline_Kim_Data["K"], -0.0372516118425709, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Chamberline_Kim_Data["VE"][5], 1.2138061679542624, abs_tol=ABS_TOL, rel_tol=REL_TOL)
 >>> Test_Vector={"A":50.0,"E0":-5,"b":0.0689,"R":0.328,"m":0.000125,"n":9.45,"N":1,"i-start":5,"i-stop":1,"i-step":-1,"Name":"test1"}
 >>> Chamberline_Kim_Data=Static_Analysis(InputMethod=Test_Vector, TestMode=True)
 ###########

opem/Test/test_Larminie_Dicks.py

@@ -1,8 +1,11 @@
 # -*- coding: utf-8 -*-
 '''
 >>> import os
+>>> from math import isclose
 >>> from opem.Static.Larminie_Dicks import *
 >>> import shutil
+>>> ABS_TOL = 1e-12
+>>> REL_TOL = 0
 >>> E0=1.178
 >>> A=0.0587
 >>> B=0.0517
@@ -11,8 +14,7 @@
 >>> i_L=100
 >>> i_n=0.23
 >>> N=23
->>> Vcell_Calc(E0=E0, i=1,i_0=i_0,i_n=i_n,i_L=i_L,R_M=RM,A=A,B=B)
-0.8677440917797067
+>>> assert isclose(Vcell_Calc(E0=E0, i=1,i_0=i_0,i_n=i_n,i_L=i_L,R_M=RM,A=A,B=B), 0.8677440917797067, abs_tol=ABS_TOL, rel_tol=REL_TOL)
 >>> Vcell_Calc(E0=None, i=1,i_0=i_0,i_n=i_n,i_L=i_L,R_M=RM,A=A,B=B)
 [Error] Vcell Calculation Error (E0:None, i:1, i_0:0.00654, i_n:0.23, i_L:100, R_M:0.0018, A:0.0587, B:0.0517)
 >>> Larminie_Dicks_Data=Static_Analysis(InputMethod={}, TestMode=True,PrintMode=False)
@@ -340,22 +342,14 @@
 Done!
 >>> Larminie_Dicks_Data["Status"]
 True
->>> Larminie_Dicks_Data["P"][5]
-12.223748052345787
->>> Larminie_Dicks_Data["I"][5]
-0.6
->>> Larminie_Dicks_Data["V"][5]
-20.37291342057631
->>> Larminie_Dicks_Data["EFF"][5]
-0.5678069515210789
->>> Larminie_Dicks_Data["Ph"][5]
-4.750251947654213
->>> Larminie_Dicks_Data["V0"]
-20.823811410978124
->>> Larminie_Dicks_Data["K"]
--0.8163936642494803
->>> Larminie_Dicks_Data["VE"][5]
-20.333975212428435
+>>> assert isclose(Larminie_Dicks_Data["P"][5], 12.223748052345787, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Larminie_Dicks_Data["I"][5], 0.6, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Larminie_Dicks_Data["V"][5], 20.37291342057631, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Larminie_Dicks_Data["EFF"][5], 0.5678069515210789, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Larminie_Dicks_Data["Ph"][5], 4.750251947654213, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Larminie_Dicks_Data["V0"], 20.823811410978124, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Larminie_Dicks_Data["K"], -0.8163936642494803, abs_tol=ABS_TOL, rel_tol=REL_TOL)
+>>> assert isclose(Larminie_Dicks_Data["VE"][5], 20.333975212428435, abs_tol=ABS_TOL, rel_tol=REL_TOL)
 >>> Test_Vector={"A":0.06,"E0":-1.178,"T":328.15,"RM":0.0018,"i_0":0.00654,"i_L":100.0,"i_n":0.23,"N":23,"i-start":5,"i-stop":0.1,"i-step":-2,"Name":"test1"}
 >>> Larminie_Dicks_Data=Static_Analysis(InputMethod=Test_Vector, TestMode=True)
 ###########