thermolib 0.8.0__tar.gz → 0.9.0__tar.gz

{thermolib-0.8.0 → thermolib-0.9.0}/Cargo.lock

@@ -1,12 +1,12 @@
 # This file is automatically @generated by Cargo.
 # It is not intended for manual editing.
-version = 3
+version = 4
 
 [[package]]
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+version = "1.0.96"
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 [[package]]
 name = "autocfg"
@@ -33,22 +33,19 @@ source = "registry+https://github.com/rust-lang/crates.io-index"
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 [[package]]
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-checksum = "d75a2a4b1b190afb6f5425f10f6a8f959d2ea0b9c2b1d79553551850539e4674"
+checksum = "54b12ebb6799019b044deaf431eadfe23245b259bba5a2c0796acec3943a3cdb"
+dependencies = [
+ "rustversion",
+]
 
 [[package]]
 name = "libc"
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-source = "registry+https://github.com/rust-lang/crates.io-index"
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-
-[[package]]
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 [[package]]
 name = "memoffset"
@@ -61,34 +58,35 @@ dependencies = [
 
 [[package]]
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+version = "1.20.3"
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 [[package]]
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+checksum = "350e9b48cbc6b0e028b0473b114454c6316e57336ee184ceab6e53f72c178b3e"
 
 [[package]]
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+version = "1.0.93"
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+checksum = "60946a68e5f9d28b0dc1c21bb8a97ee7d018a8b322fa57838ba31cc878e22d99"
 dependencies = [
  "unicode-ident",
 ]
 
 [[package]]
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-version = "0.22.6"
+version = "0.23.5"
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-checksum = "f402062616ab18202ae8319da13fa4279883a2b8a9d9f83f20dbade813ce1884"
+checksum = "7778bffd85cf38175ac1f545509665d0b9b92a198ca7941f131f85f7a4f9a872"
 dependencies = [
  "anyhow",
  "cfg-if",
  "indoc",
+ "inventory",
  "libc",
  "memoffset",
  "once_cell",
@@ -101,9 +99,9 @@ dependencies = [
 
 [[package]]
 name = "pyo3-build-config"
-version = "0.22.6"
+version = "0.23.5"
 source = "registry+https://github.com/rust-lang/crates.io-index"
-checksum = "b14b5775b5ff446dd1056212d778012cbe8a0fbffd368029fd9e25b514479c38"
+checksum = "94f6cbe86ef3bf18998d9df6e0f3fc1050a8c5efa409bf712e661a4366e010fb"
 dependencies = [
  "once_cell",
  "target-lexicon",
@@ -111,9 +109,9 @@ dependencies = [
 
 [[package]]
 name = "pyo3-ffi"
-version = "0.22.6"
+version = "0.23.5"
 source = "registry+https://github.com/rust-lang/crates.io-index"
-checksum = "9ab5bcf04a2cdcbb50c7d6105de943f543f9ed92af55818fd17b660390fc8636"
+checksum = "e9f1b4c431c0bb1c8fb0a338709859eed0d030ff6daa34368d3b152a63dfdd8d"
 dependencies = [
  "libc",
  "pyo3-build-config",
@@ -121,9 +119,9 @@ dependencies = [
 
 [[package]]
 name = "pyo3-macros"
-version = "0.22.6"
+version = "0.23.5"
 source = "registry+https://github.com/rust-lang/crates.io-index"
-checksum = "0fd24d897903a9e6d80b968368a34e1525aeb719d568dba8b3d4bfa5dc67d453"
+checksum = "fbc2201328f63c4710f68abdf653c89d8dbc2858b88c5d88b0ff38a75288a9da"
 dependencies = [
  "proc-macro2",
  "pyo3-macros-backend",
@@ -133,9 +131,9 @@ dependencies = [
 
 [[package]]
 name = "pyo3-macros-backend"
-version = "0.22.6"
+version = "0.23.5"
 source = "registry+https://github.com/rust-lang/crates.io-index"
-checksum = "36c011a03ba1e50152b4b394b479826cad97e7a21eb52df179cd91ac411cbfbe"
+checksum = "fca6726ad0f3da9c9de093d6f116a93c1a38e417ed73bf138472cf4064f72028"
 dependencies = [
  "heck",
  "proc-macro2",
@@ -154,48 +152,16 @@ dependencies = [
 ]
 
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-
-[[package]]
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-version = "1.0.217"
+name = "rustversion"
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 source = "registry+https://github.com/rust-lang/crates.io-index"
-checksum = "02fc4265df13d6fa1d00ecff087228cc0a2b5f3c0e87e258d8b94a156e984c70"
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- "serde_derive",
-]
-
-[[package]]
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- "proc-macro2",
- "quote",
- "syn",
-]
-
-[[package]]
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-dependencies = [
- "itoa",
- "memchr",
- "ryu",
- "serde",
-]
+checksum = "f7c45b9784283f1b2e7fb61b42047c2fd678ef0960d4f6f1eba131594cc369d4"
 
 [[package]]
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-version = "2.0.93"
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 dependencies = [
  "proc-macro2",
  "quote",
@@ -210,29 +176,27 @@ checksum = "61c41af27dd6d1e27b1b16b489db798443478cef1f06a660c96db617ba5de3b1"
 
 [[package]]
 name = "thermolib"
-version = "0.8.0"
+version = "0.9.0"
 dependencies = [
  "anyhow",
  "pyo3",
- "serde",
- "serde_json",
  "thiserror",
 ]
 
 [[package]]
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+version = "2.0.11"
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-checksum = "b6aaf5339b578ea85b50e080feb250a3e8ae8cfcdff9a461c9ec2904bc923f52"
+checksum = "d452f284b73e6d76dd36758a0c8684b1d5be31f92b89d07fd5822175732206fc"
 dependencies = [
  "thiserror-impl",
 ]
 
 [[package]]
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-version = "1.0.69"
+version = "2.0.11"
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-checksum = "4fee6c4efc90059e10f81e6d42c60a18f76588c3d74cb83a0b242a2b6c7504c1"
+checksum = "26afc1baea8a989337eeb52b6e72a039780ce45c3edfcc9c5b9d112feeb173c2"
 dependencies = [
  "proc-macro2",
  "quote",
@@ -241,9 +205,9 @@ dependencies = [
 
 [[package]]
 name = "unicode-ident"
-version = "1.0.14"
+version = "1.0.17"
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-checksum = "adb9e6ca4f869e1180728b7950e35922a7fc6397f7b641499e8f3ef06e50dc83"
+checksum = "00e2473a93778eb0bad35909dff6a10d28e63f792f16ed15e404fca9d5eeedbe"
 
 [[package]]
 name = "unindent"

thermolib-0.9.0/Cargo.toml

@@ -0,0 +1,23 @@
+[package]
+name = "thermolib"
+version = "0.9.0"
+edition = "2024"
+license = "MIT"
+description = "An open-source library for the calculation of fluid properties."
+repository = "https://github.com/shaw-yu2020/thermolib"
+
+[dependencies]
+anyhow = "1.0"
+thiserror = "2.0"
+
+[dependencies.pyo3]
+version = "0.23.5"
+features = ["multiple-pymethods", "extension-module", "abi3-py39", "anyhow"]
+
+[lib]
+name = "thermolib"
+crate-type = ["cdylib" ,"rlib"]
+
+[features]
+with_pyo3 = []
+

{thermolib-0.8.0 → thermolib-0.9.0}/LICENSE

@@ -1,6 +1,6 @@
 MIT License
 
-Copyright (c) 2024 shaw-code
+Copyright (c) 2025 shaw
 
 Permission is hereby granted, free of charge, to any person obtaining a copy
 of this software and associated documentation files (the "Software"), to deal

thermolib-0.9.0/PKG-INFO

@@ -0,0 +1,17 @@
+Metadata-Version: 2.3
+Name: thermolib
+Version: 0.9.0
+License-File: LICENSE
+Summary: An open-source library for the calculation of fluid properties.
+License: MIT
+Requires-Python: >=3.9
+Description-Content-Type: text/markdown; charset=UTF-8; variant=GFM
+Project-URL: Source Code, https://github.com/shaw-yu2020/thermolib
+
+
+thermolib
+=========
+
+An open-source library for the calculation of fluid properties.
+
+

thermolib-0.9.0/README.md

@@ -0,0 +1,6 @@
+
+thermolib
+=========
+
+An open-source library for the calculation of fluid properties.
+

thermolib-0.9.0/scripts/algorithms/brent_zero.py

@@ -0,0 +1,79 @@
+"""brent_zero"""
+
+import sys
+import numpy as np
+
+
+EPS = np.sqrt(sys.float_info.epsilon)
+
+
+def brent_zero(f, a, b):  # pylint: disable=R0912
+    """brent_zero"""
+    (fa, fb) = (f(a), f(b))
+    (c, fc) = (a, fa)
+    d = b - a
+    e = b - a
+    while True:
+        if abs(fc) < abs(fb):
+            (a, fa) = (b, fb)
+            (b, fb) = (c, fc)
+            (c, fc) = (a, fa)
+        tol = 2.0 * EPS * abs(b) + 10 * EPS
+        m = 0.5 * (c - b)
+        if abs(m) <= tol or fb == 0.0:
+            break
+        if abs(e) < tol or abs(fa) <= abs(fb):
+            e = m
+            d = e
+        else:
+            s = fb / fa
+            if a == c:
+                p = 2.0 * m * s
+                q = 1.0 - s
+            else:
+                q = fa / fc
+                r = fb / fc
+                p = s * (2.0 * m * q * (q - r) - (b - a) * (r - 1.0))
+                q = (q - 1.0) * (r - 1.0) * (s - 1.0)
+            if 0.0 < p:
+                q = -q
+            else:
+                p = -p
+            s = e
+            e = d
+            if 2.0 * p < 3.0 * m * q - abs(tol * q) and p < abs(0.5 * s * q):
+                d = p / q
+            else:
+                e = m
+                d = e
+        (a, fa) = (b, fb)
+        if tol < abs(d):
+            b = b + d
+        elif 0.0 < m:
+            b = b + tol
+        else:
+            b = b - tol
+        fb = f(b)
+        if (0.0 < fb and 0.0 < fc) or (fb <= 0.0 and fc <= 0.0):
+            (c, fc) = (a, fa)
+            e = b - a
+            d = e
+    return b
+
+
+def main():
+    """main"""
+    print("f(x) = sin(x) - x / 2")
+    print(f"x = {brent_zero(lambda x: np.sin(x) - x / 2, 1.0, 2.0):.10e}")
+    print("f(x) = 2 * x - exp(-x)")
+    print(f"x = {brent_zero(lambda x: 2 * x - np.exp(-x), 0.0, 1.0):.10e}")
+    print("f(x) = x * exp(-x)")
+    print(f"x = { brent_zero(lambda x: x * np.exp(-x), -1.0, 0.5):.10e}")
+    print("f(x) = exp(x) - 1 / 100 / x / x")
+    print(f"x = {brent_zero(lambda x: np.exp(x) - 1 / 100 / x / x, 0.0001, 20.0):.10e}")
+    print("f(x) = (x + 3) * (x - 1) * (x - 1)")
+    print(f"x = {brent_zero(lambda x: (x + 3) * (x - 1) * (x - 1), -5.0, 2.0):.10e}")
+
+
+if __name__ == "__main__":
+    main()

thermolib-0.9.0/scripts/pc_saft/c_term.md

@@ -0,0 +1,16 @@
+$m_{n}$
+$$ \frac{4 \left(n^{2} - 5 n - 2\right)}{\left(n - 1\right)^{5}} $$
+$m1_{n}$
+$$ \frac{2 \left(n^{3} + 6 n^{2} - 24 n + 20\right)}{\left(n - 2\right)^{3} \left(n - 1\right)^{3}} $$
+$m_{nn}$
+$$ - \frac{12 \left(n^{2} - 6 n - 5\right)}{\left(n - 1\right)^{6}} $$
+$m1_{nn}$
+$$ - \frac{6 \left(n^{4} + 8 n^{3} - 48 n^{2} + 80 n - 44\right)}{\left(n - 2\right)^{4} \left(n - 1\right)^{4}} $$
+$m_{nnn}$
+$$ \frac{48 \left(n^{2} - 7 n - 9\right)}{\left(n - 1\right)^{7}} $$
+$m1_{nnn}$
+$$ \frac{24 \left(n^{5} + 10 n^{4} - 80 n^{3} + 200 n^{2} - 220 n + 92\right)}{\left(n - 2\right)^{5} \left(n - 1\right)^{5}} $$
+$m_{nnnn}$
+$$ - \frac{240 \left(n^{2} - 8 n - 14\right)}{\left(n - 1\right)^{8}} $$
+$m1_{nnnn}$
+$$ - \frac{120 \left(n^{6} + 12 n^{5} - 120 n^{4} + 400 n^{3} - 660 n^{2} + 552 n - 188\right)}{\left(n - 2\right)^{6} \left(n - 1\right)^{6}} $$

thermolib-0.9.0/scripts/pc_saft/c_term.py

@@ -0,0 +1,48 @@
+"""C_term"""
+
+import sympy as sp
+
+
+n = sp.symbols("n")
+m = (8 * n - 2 * n**2) / (1 - n) ** 4
+m1 = (20 * n - 27 * n**2 + 12 * n**3 - 2 * n**4) / (n**2 - 3 * n + 2) ** 2
+
+
+m_n = sp.diff(m, n)
+print("$m_{n}$")
+print("$$", sp.latex(m_n.factor()), "$$")
+
+
+m1_n = sp.diff(m1, n)
+print("$m1_{n}$")
+print("$$", sp.latex(m1_n.factor()), "$$")
+
+
+m_nn = sp.diff(m_n, n)
+print("$m_{nn}$")
+print("$$", sp.latex(m_nn.factor()), "$$")
+
+
+m1_nn = sp.diff(m1_n, n)
+print("$m1_{nn}$")
+print("$$", sp.latex(m1_nn.factor()), "$$")
+
+
+m_nnn = sp.diff(m_nn, n)
+print("$m_{nnn}$")
+print("$$", sp.latex(m_nnn.factor()), "$$")
+
+
+m1_nnn = sp.diff(m1_nn, n)
+print("$m1_{nnn}$")
+print("$$", sp.latex(m1_nnn.factor()), "$$")
+
+
+m_nnnn = sp.diff(m_nnn, n)
+print("$m_{nnnn}$")
+print("$$", sp.latex(m_nnnn.factor()), "$$")
+
+
+m1_nnnn = sp.diff(m1_nnn, n)
+print("$m1_{nnnn}$")
+print("$$", sp.latex(m1_nnnn.factor()), "$$")

thermolib-0.9.0/scripts/pc_saft/x_term.md

@@ -0,0 +1,30 @@
+$t_{X}$
+$$ \frac{X - 2}{X^{3}} $$
+$X_{t}$
+$$ \frac{X^{3}}{X - 2} $$
+$X_{tt}$
+$$ \frac{2 X^{5} \left(X - 3\right)}{\left(X - 2\right)^{3}} $$
+$X_{ttt}$
+$$ \frac{6 X^{7} \left(X^{2} - 6 X + 10\right)}{\left(X - 2\right)^{5}} $$
+$X_{tttt}$
+$$ \frac{24 X^{9} \left(X^{3} - 9 X^{2} + 29 X - 35\right)}{\left(X - 2\right)^{7}} $$
+$t_{X}$
+$$ \frac{2 X^{2} - 4 X + 1}{X^{2} \left(2 X - 1\right)^{2}} $$
+$X_{t}$
+$$ \frac{X^{2} \left(2 X - 1\right)^{2}}{2 X^{2} - 4 X + 1} $$
+$X_{tt}$
+$$ \frac{2 X^{3} \left(2 X - 1\right)^{3} \left(4 X^{3} - 12 X^{2} + 6 X - 1\right)}{\left(2 X^{2} - 4 X + 1\right)^{3}} $$
+$X_{ttt}$
+$$ \frac{6 X^{4} \left(2 X - 1\right)^{4} \left(16 X^{6} - 96 X^{5} + 200 X^{4} - 160 X^{3} + 62 X^{2} - 12 X + 1\right)}{\left(2 X^{2} - 4 X + 1\right)^{5}} $$
+$X_{tttt}$
+$$ \frac{24 X^{5} \left(2 X - 1\right)^{5} \left(64 X^{9} - 576 X^{8} + 2080 X^{7} - 3808 X^{6} + 3696 X^{5} - 2084 X^{4} + 716 X^{3} - 150 X^{2} + 18 X - 1\right)}{\left(2 X^{2} - 4 X + 1\right)^{7}} $$
+$t_{X}$
+$$ \frac{X^{2} - 2 X - 1}{X^{2} \left(X + 1\right)^{2}} $$
+$X_{t}$
+$$ \frac{X^{2} \left(X + 1\right)^{2}}{X^{2} - 2 X - 1} $$
+$X_{tt}$
+$$ \frac{2 X^{3} \left(X + 1\right)^{3} \left(X^{3} - 3 X^{2} - 3 X - 1\right)}{\left(X^{2} - 2 X - 1\right)^{3}} $$
+$X_{ttt}$
+$$ \frac{6 X^{4} \left(X + 1\right)^{4} \left(X^{6} - 6 X^{5} + 5 X^{4} + 20 X^{3} + 17 X^{2} + 6 X + 1\right)}{\left(X^{2} - 2 X - 1\right)^{5}} $$
+$X_{tttt}$
+$$ \frac{24 X^{5} \left(X + 1\right)^{5} \left(X^{9} - 9 X^{8} + 22 X^{7} + 14 X^{6} - 84 X^{5} - 146 X^{4} - 106 X^{3} - 42 X^{2} - 9 X - 1\right)}{\left(X^{2} - 2 X - 1\right)^{7}} $$

thermolib-0.9.0/scripts/pc_saft/x_term.py

@@ -0,0 +1,93 @@
+"""X_term"""
+
+import sympy as sp
+
+
+X = sp.symbols("X")
+
+
+# AssocType::2B
+t = (1 - X) / X**2
+
+
+tX = sp.diff(t, X)
+print("$t_{X}$")
+print("$$", sp.latex(tX.factor()), "$$")
+
+
+Xt = 1 / tX
+print("$X_{t}$")
+print("$$", sp.latex(Xt.factor()), "$$")
+
+
+Xtt = sp.diff(Xt, X) * Xt
+print("$X_{tt}$")
+print("$$", sp.latex(Xtt.factor()), "$$")
+
+
+Xttt = sp.diff(Xtt, X) * Xt
+print("$X_{ttt}$")
+print("$$", sp.latex(Xttt.factor()), "$$")
+
+
+Xtttt = sp.diff(Xttt, X) * Xt
+print("$X_{tttt}$")
+print("$$", sp.latex(Xtttt.factor()), "$$")
+
+
+# AssocType::3B => XA and XB
+t = (1 - X) / (2 * X**2 - X)
+
+
+tX = sp.diff(t, X)
+print("$t_{X}$")
+print("$$", sp.latex(tX.factor()), "$$")
+
+
+Xt = 1 / tX
+print("$X_{t}$")
+print("$$", sp.latex(Xt.factor()), "$$")
+
+
+Xtt = sp.diff(Xt, X) * Xt
+print("$X_{tt}$")
+print("$$", sp.latex(Xtt.factor()), "$$")
+
+
+Xttt = sp.diff(Xtt, X) * Xt
+print("$X_{ttt}$")
+print("$$", sp.latex(Xttt.factor()), "$$")
+
+
+Xtttt = sp.diff(Xttt, X) * Xt
+print("$X_{tttt}$")
+print("$$", sp.latex(Xtttt.factor()), "$$")
+
+
+# AssocType::3B => XC
+t = (1 - X) / (X**2 + X)
+
+
+tX = sp.diff(t, X)
+print("$t_{X}$")
+print("$$", sp.latex(tX.factor()), "$$")
+
+
+Xt = 1 / tX
+print("$X_{t}$")
+print("$$", sp.latex(Xt.factor()), "$$")
+
+
+Xtt = sp.diff(Xt, X) * Xt
+print("$X_{tt}$")
+print("$$", sp.latex(Xtt.factor()), "$$")
+
+
+Xttt = sp.diff(Xtt, X) * Xt
+print("$X_{ttt}$")
+print("$$", sp.latex(Xttt.factor()), "$$")
+
+
+Xtttt = sp.diff(Xttt, X) * Xt
+print("$X_{tttt}$")
+print("$$", sp.latex(Xtttt.factor()), "$$")

{thermolib-0.8.0 → thermolib-0.9.0}/src/algorithms.rs

@@ -6,7 +6,6 @@ where
     F: FnMut(f64) -> f64,
 {
     let macheps = f64::EPSILON.sqrt();
-    let t = 10.0 * f64::EPSILON.sqrt();
     let (mut a, mut fa) = (a, f(a));
     let (mut b, mut fb) = (b, f(b));
     if (fa * fb) > 0.0 {
@@ -21,7 +20,7 @@ where
             (b, fb) = (c, fc);
             (c, fc) = (a, fa);
         }
-        tol = 2.0 * macheps * b.abs() + t;
+        tol = macheps * (2.0 * b.abs() + 10.0);
         m = 0.5 * (c - b);
         if m.abs() <= tol || fb == 0.0 {
             return b;
@@ -75,7 +74,7 @@ where
 /// C. J. F. RIDDERS
 /// Accurate computation of F'(x) and F'(x) F"(x)
 /// Adv. Eng. Software, 1982, Vol. 4, No. 2, 75-76.
-const N_DIM: usize = 10;
+const N_DIM: usize = 11;
 pub fn romberg_diff<F>(mut f: F, x: f64) -> f64
 where
     F: FnMut(f64) -> f64,
@@ -102,22 +101,22 @@ where
 mod tests {
     use super::*;
     #[test]
-    fn test_algorithm() {
+    fn test_algorithms() {
         // test brent_zero
-        let x0 = brent_zero(|x: f64| x.sin() - 0.5 * x, 1.0, 2.0);
-        let (x1, digits) = (1.89549, 10_f64.powi(5));
+        let x0 = brent_zero(|x: f64| x.sin() - x / 2.0, 1.0, 2.0);
+        let (x1, digits) = (1.8954942796e+00, 10_f64.powi(10));
         assert_eq!(x1, (x0 * digits).round() / digits);
         let x0 = brent_zero(|x: f64| 2.0 * x - (-x).exp(), 0.0, 1.0);
-        let (x1, digits) = (0.351734, 10_f64.powi(6));
+        let (x1, digits) = (3.5173365631e-01, 10_f64.powi(11));
         assert_eq!(x1, (x0 * digits).round() / digits);
         let x0 = brent_zero(|x: f64| x * (-x).exp(), -1.0, 0.5);
-        let (x1, digits) = (-4.03522e-10, 10_f64.powi(15));
+        let (x1, digits) = (-4.0352160429e-10, 10_f64.powi(20));
         assert_eq!(x1, (x0 * digits).round() / digits);
         let x0 = brent_zero(|x: f64| x.exp() - 1.0 / 100.0 / x / x, 0.0001, 20.0);
-        let (x1, digits) = (0.0953446, 10_f64.powi(7));
+        let (x1, digits) = (9.5344620258e-02, 10_f64.powi(12));
         assert_eq!(x1, (x0 * digits).round() / digits);
-        let x0 = brent_zero(|x: f64| (x + 3.0) * (x - 1.0) * (x - 1.0), -5.0, 20.0);
-        let (x1, digits) = (-3.0, 10_f64.powi(0));
+        let x0 = brent_zero(|x: f64| (x + 3.0) * (x - 1.0) * (x - 1.0), -5.0, 2.0);
+        let (x1, digits) = (-3.0000000000e+00, 10_f64.powi(10));
         assert_eq!(x1, (x0 * digits).round() / digits);
         // test romberg_diff
         let (df0, digits) = (140.7377356, 10_f64.powi(7)); // real = 140.7377355

thermolib-0.9.0/src/lib.rs

@@ -0,0 +1,21 @@
+//!
+//! thermolib
+//! =========
+//!
+//! An open-source library for
+//! the calculation of fluid properties.
+//!
+//!
+/// algorithms
+mod algorithms;
+/// PC-SAFT EOS
+mod pc_saft;
+pub use pc_saft::PcSaftGlyPure;
+/// Python wrappers
+#[cfg(feature = "with_pyo3")]
+mod python;
+/// Fundamental Constants
+mod f64consts {
+    pub const NA: f64 = 6.02214076E23; // CODATA2018 (Avogadro constant) mol^-1
+    pub const R: f64 = 8.314462618; // CODATA2018 (molar gas constant) J mol^-1 K^-1
+}