diff --git a/.gitignore b/.gitignore index 2645208..36f44f3 100644 --- a/.gitignore +++ b/.gitignore @@ -121,3 +121,4 @@ build/ # Log files *.log .automech/ +.vscode/ diff --git a/pixi.lock b/pixi.lock index e812b9f..b2caffc 100644 --- a/pixi.lock +++ b/pixi.lock @@ -1201,7 +1201,7 @@ packages: - pypi: . name: automech version: 0.1.0 - sha256: d228f9f969a8a7b07cfbd1e46a44967963bddc9cb1da7333dbc8617c8580466b + sha256: dd1156a61ea4ecf6689185a5c8c2d9156eeef8f7944fc0b0b839226945133fb8 requires_dist: - pip - pylint diff --git a/pyproject.toml b/pyproject.toml index 67e325a..8903f2c 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -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] diff --git a/src/automech-toolbox/.recipe/recipe.yaml b/src/automech-toolbox/.recipe/recipe.yaml index 3999c92..461f380 100644 --- a/src/automech-toolbox/.recipe/recipe.yaml +++ b/src/automech-toolbox/.recipe/recipe.yaml @@ -1,6 +1,6 @@ package: name: automech-toolbox - version: "2024.7.18" + version: "2025.4.11" source: path: . diff --git a/src/automech-toolbox/ThermP/examples/c5h7/pf.dat b/src/automech-toolbox/ThermP/examples/c5h7/pf.dat new file mode 100644 index 0000000..83f16b4 --- /dev/null +++ b/src/automech-toolbox/ThermP/examples/c5h7/pf.dat @@ -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 \ No newline at end of file diff --git a/src/automech-toolbox/ThermP/examples/c5h7/thermp.dat b/src/automech-toolbox/ThermP/examples/c5h7/thermp.dat new file mode 100644 index 0000000..6ca71cb --- /dev/null +++ b/src/automech-toolbox/ThermP/examples/c5h7/thermp.dat @@ -0,0 +1,10 @@ +1, 0 +Nwell, Nprod +29 +nt +86.239 0.0 +C5H7 +C 5 +H 7 +** +1000.0 diff --git a/src/automech-toolbox/ThermP/examples/c5h7/thermp_annotated.dat b/src/automech-toolbox/ThermP/examples/c5h7/thermp_annotated.dat new file mode 100644 index 0000000..7f7e4a1 --- /dev/null +++ b/src/automech-toolbox/ThermP/examples/c5h7/thermp_annotated.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 diff --git a/src/automech-toolbox/ThermP/src/Thermp.f b/src/automech-toolbox/ThermP/src/Thermp.f index 4cd1ea8..170b5b2 100644 --- a/src/automech-toolbox/ThermP/src/Thermp.f +++ b/src/automech-toolbox/ThermP/src/Thermp.f @@ -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', diff --git a/src/automech-toolbox/static/bin/mess b/src/automech-toolbox/static/bin/mess index ec6f4da..6360c98 100755 Binary files a/src/automech-toolbox/static/bin/mess and b/src/automech-toolbox/static/bin/mess differ diff --git a/src/automech-toolbox/static/bin/messpf b/src/automech-toolbox/static/bin/messpf index 11bf57d..722975a 100755 Binary files a/src/automech-toolbox/static/bin/messpf and b/src/automech-toolbox/static/bin/messpf differ diff --git a/src/automech-toolbox/static/bin/pac99 b/src/automech-toolbox/static/bin/pac99 index ceab660..23ba7f7 100755 Binary files a/src/automech-toolbox/static/bin/pac99 and b/src/automech-toolbox/static/bin/pac99 differ diff --git a/src/automech-toolbox/static/bin/thermp b/src/automech-toolbox/static/bin/thermp index f9ab0ae..5c59964 100755 Binary files a/src/automech-toolbox/static/bin/thermp and b/src/automech-toolbox/static/bin/thermp differ