Merge pull request #51 from avcopan/main

 Fix: 1 bar standard pressure for ThermP entropy

Author: avcopan

.gitignore

@@ -121,3 +121,4 @@ build/
 # Log files
 *.log
 .automech/
+.vscode/

pixi.lock

@@ -109,6 +109,7 @@ extend-ignore = [
     "D416", # Section name should end with a colon
     "N806", # Variable in function should be lowercase
     "C901", # Too complex
+    "RUF022", # Require __all__ to be sorted
 ]
 
 [tool.mypy]

pyproject.toml

@@ -1,6 +1,6 @@
 package:
   name: automech-toolbox
-  version: "2024.7.18"
+  version: "2025.4.11"
 
 source:
   path: .

src/automech-toolbox/.recipe/recipe.yaml

@@ -0,0 +1,33 @@
+Natural log of the partition function, its derivatives, entropy, and thermal capacity:
+T, K          C5H7
+               Z_0          Z_1          Z_2 S, cal/mol/K C, cal/mol/K
+ 200.000    75.222500    0.03193550    -1.074350e-04    
+ 300.000    78.004300    0.02468860    -4.720640e-05    
+ 400.000    80.284200    0.02128020    -2.454030e-05    
+ 500.000    82.307800    0.01933990    -1.555400e-05    
+ 600.000    84.172000    0.01800990    -1.152250e-05    
+ 700.000    85.919400    0.01697430    -9.381850e-06    
+ 800.000    87.572400    0.01610730    -8.045160e-06    
+ 900.000    89.144600    0.01535230    -7.103320e-06    
+1000.000    90.645600    0.01467930    -6.385250e-06    
+1100.000    92.082600    0.01407050    -5.809250e-06    
+1200.000    93.461400    0.01351420    -5.330950e-06    
+1300.000    94.786900    0.01300200    -4.923670e-06    
+1400.000    96.063100    0.01252770    -4.570220e-06    
+1500.000    97.293500    0.01208660    -4.258950e-06    
+1600.000    98.481400    0.01167480    -3.981670e-06    
+1700.000    99.629400    0.01128930    -3.732450e-06    
+1800.000    100.740000    0.01092750    -3.506850e-06    
+1900.000    101.816000    0.01058720    -3.301490e-06    
+2000.000    102.858000    0.01026660    -3.113690e-06    
+2100.000    103.870000    0.00996399    -2.941330e-06    
+2200.000    104.851000    0.00967790    -2.782620e-06    
+2300.000    105.806000    0.00940706    -2.636100e-06    
+2400.000    106.733000    0.00915031    -2.500520e-06    
+2500.000    107.636000    0.00890663    -2.374800e-06    
+2600.000    108.515000    0.00867505    -2.258020e-06    
+2700.000    109.371000    0.00845475    -2.149350e-06    
+2800.000    110.206000    0.00824494    -2.048070e-06    
+2900.000    111.021000    0.00804491    -1.953530e-06    
+3000.000    111.816000    0.00785403    -1.865170e-06    
+ 298.200    77.959800    0.02477410    -4.784940e-05    

src/automech-toolbox/ThermP/examples/c5h7/pf.dat

@@ -0,0 +1,10 @@
+1, 0
+Nwell, Nprod
+29
+nt
+86.239   0.0
+C5H7
+C  5
+H  7
+**
+1000.0

src/automech-toolbox/ThermP/examples/c5h7/thermp.dat

@@ -0,0 +1,10 @@
+1, 0    <--- number of wells and products (followed by variable names)
+Nwell, Nprod
+29      <--- number of temperatures (followed by variable name)
+nt
+86.239   0.0    <--- heat of formation, reference temperature (0 K)
+C5H7    <--- name and formula
+C  5
+H  7
+**
+1000.0  <--- T_mid /break temperature for fit

src/automech-toolbox/ThermP/examples/c5h7/thermp_annotated.dat

@@ -42,7 +42,8 @@ program thermp
       tm = -dtderiv*dkbltz/cautoerg
       tmin = dtderiv*dkbltz/cautoerg
       t0 = 0.0d0
-      pstp = 760.0d0/pconv
+c     AVC: PAC99 input assumes 750 mmHg (1 bar) standard pressure
+      pstp = 750.0d0/pconv
       OPEN (UNIT=18,ACCESS='SEQUENTIAL',FORM='FORMATTED',
      & STATUS='unknown',FILE='thermp.out')
       OPEN (UNIT=25,ACCESS='SEQUENTIAL',FORM='FORMATTED',