pychnosz 1.1.10__tar.gz

pychnosz-1.1.10/CITATION.cff

@@ -0,0 +1,17 @@
+# YAML 1.2
+---
+authors: 
+  -
+    affiliation: "Arizona State University, School of Earth and Space Exploration"
+    family-names: Boyer
+    given-names: Grayson
+    orcid: "https://orcid.org/0000-0002-7670-9273"
+
+cff-version: "0.10.0"
+license: MIT
+message: "If you use this software, please cite it using these metadata."
+repository-code: "https://github.com/worm-portal/pychnosz"
+title: "pyCHNOSZ: Python conversion of the thermodynamic package CHNOSZ"
+version: "0.10.0"
+date-released: 2025-11-1
+...

pychnosz-1.1.10/LICENSE.txt

@@ -0,0 +1,19 @@
+Copyright (c) 2025 Grayson Boyer and GEOPIG Lab. The original CHNOSZ belongs to Jeff Dick.
+
+Permission is hereby granted, free of charge, to any person obtaining a copy
+of this software and associated documentation files (the "Software"), to deal
+in the Software without restriction, including without limitation the rights
+to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
+copies of the Software, and to permit persons to whom the Software is
+furnished to do so, subject to the following conditions:
+
+The above copyright notice and this permission notice shall be included in all
+copies or substantial portions of the Software.
+
+THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
+IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
+FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
+AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
+LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
+OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
+SOFTWARE.

pychnosz-1.1.10/MANIFEST.in

@@ -0,0 +1,36 @@
+# Include important documentation files
+include README.md
+include LICENSE.txt
+include CITATION.cff
+include pyproject.toml
+
+# Include compilation script (needed for building wheels)
+include compile_fortran.py
+
+# Include integration test script (needed for wheel testing)
+include test_integration.py
+
+# Include HTML documentation
+recursive-include html *.html *.css *.js
+
+# Include all thermodynamic database files
+recursive-include pychnosz/data/extdata *.csv *.csv.gz *.csv.xz *.json
+recursive-include pychnosz/data *.csv *.csv.gz *.json
+
+# Include Fortran source files (will be compiled during wheel build)
+recursive-include pychnosz/data/extdata/src *.f *.f90 *.for *.f.orig
+
+# NOTE: Fortran binaries (*.so, *.dll, *.dylib) are NOT included in the source distribution
+# They are compiled during the wheel build process via compile_fortran.py
+
+# Exclude test files and development artifacts
+prune test
+global-exclude *.pyc
+global-exclude *.pyo
+global-exclude *.pyd
+global-exclude __pycache__
+global-exclude .pytest_cache
+global-exclude .ipynb_checkpoints
+global-exclude *~
+global-exclude *.swp
+global-exclude .DS_Store

pychnosz-1.1.10/PKG-INFO

@@ -0,0 +1,197 @@
+Metadata-Version: 2.4
+Name: pychnosz
+Version: 1.1.10
+Summary: Python port of the package CHNOSZ
+Author-email: Grayson Boyer <gmboyer@asu.edu>
+Maintainer-email: Grayson Boyer <gmboyer@asu.edu>
+License: MIT License
+Project-URL: Homepage, https://worm-portal.asu.edu
+Project-URL: Repository, https://github.com/worm-portal/pychnosz
+Project-URL: Documentation, https://worm-portal.asu.edu/pyCHNOSZ-docs/index.html
+Project-URL: Issues, https://github.com/worm-portal/pychnosz/issues
+Keywords: thermodynamics,geochemistry,geobiochemistry,aqueous chemistry,equilibrium,phase diagrams
+Classifier: Development Status :: 5 - Production/Stable
+Classifier: Intended Audience :: Science/Research
+Classifier: License :: OSI Approved :: MIT License
+Classifier: Operating System :: OS Independent
+Classifier: Programming Language :: Python :: 3
+Classifier: Programming Language :: Python :: 3.8
+Classifier: Programming Language :: Python :: 3.9
+Classifier: Programming Language :: Python :: 3.10
+Classifier: Programming Language :: Python :: 3.11
+Classifier: Programming Language :: Python :: 3.12
+Classifier: Programming Language :: Python :: 3.13
+Classifier: Topic :: Scientific/Engineering :: Chemistry
+Classifier: Topic :: Scientific/Engineering :: Physics
+Requires-Python: >=3.10
+Description-Content-Type: text/markdown
+License-File: LICENSE.txt
+Requires-Dist: numpy>=1.20.0
+Requires-Dist: pandas>=1.3.0
+Requires-Dist: scipy>=1.7.0
+Requires-Dist: matplotlib>=3.3.0
+Provides-Extra: dev
+Requires-Dist: pytest>=6.0; extra == "dev"
+Requires-Dist: pytest-cov; extra == "dev"
+Requires-Dist: black; extra == "dev"
+Requires-Dist: flake8; extra == "dev"
+Requires-Dist: mypy; extra == "dev"
+Requires-Dist: pre-commit; extra == "dev"
+Provides-Extra: docs
+Requires-Dist: sphinx>=4.0; extra == "docs"
+Requires-Dist: sphinx-rtd-theme; extra == "docs"
+Requires-Dist: sphinx-autodoc-typehints; extra == "docs"
+Requires-Dist: myst-parser; extra == "docs"
+Provides-Extra: interactive
+Requires-Dist: plotly>=5.0.0; extra == "interactive"
+Requires-Dist: ipython>=7.0.0; extra == "interactive"
+Dynamic: license-file
+
+# pyCHNOSZ
+
+[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.11406142.svg)](https://doi.org/10.5281/zenodo.11406142)
+
+Author: Dr. Grayson Boyer, GEOPIG Lab, Arizona State University
+
+[CHNOSZ](https://www.chnosz.net/) is a package written by [Dr. Jeff Dick](https://chnosz.net/jeff/) for performing thermodynamic calculations in aqueous geochemistry and biogeochemistry. pyCHNOSZ is a Python conversion of CHNOSZ that allows these calculations to be carried out in Python 3 Jupyter notebooks.
+
+## Features
+
+The following CHNOSZ functions are supported in pyCHNOSZ:
+
+- [info](https://chnosz.net/manual/info.html) - Search for chemical species by name or formula and retrieve their thermodynamic parameters.
+- [add_OBIGT](https://chnosz.net/manual/add.OBIGT.html) - Add or overwrite species in the OBIGT thermodynamic database by supplying a comma separated value (csv) file with custom data.
+- [mod_OBIGT](https://chnosz.net/manual/add.OBIGT.html) - Modify species in the OBIGT thermodynamic database. Optionally, supply a Pandas dataframe containing custom data.
+- [reset](https://chnosz.net/manual/thermo.html) - reset data to default values.
+- [subcrt](https://chnosz.net/manual/subcrt.html) - Calculate standard state partial molal thermodynamic properties of reactions at elevated temperatures and pressures.
+- [basis](https://chnosz.net/manual/basis.html) - Define basis species of a chemical system.
+- [species](https://chnosz.net/manual/species.html) - Define the species of interest in a system.
+- [equilibrate](https://chnosz.net/manual/equilibrate.html) - Calculate equilibrium chemical activities of species from the affinities of formation of the species at unit activity.
+- [affinity](https://chnosz.net/manual/affinity.html) - Calculate the chemical affinities of formation reactions of species.
+- [diagram](https://chnosz.net/manual/diagram.html) - Plot equilibrium chemical activity (1-D speciation) or equal-activity (2-D predominance) diagrams as a function of chemical activities of basis species, temperature and/or pressure.
+- And more. See the [documentation for pyCHNOSZ](https://worm-portal.asu.edu/pyCHNOSZ-docs/fun.html)
+
+
+## Requirements
+
+This package must be installed into an environment with an [R](https://www.r-project.org/) installation. See [these instructions](https://docs.anaconda.com/anaconda/user-guide/tasks/using-r-language/) for installing R with Anaconda. Additionally, the CHNOSZ package for R must be installed (see instructions below).
+
+## Installation
+
+### Installing pyCHNOSZ
+
+Install pyCHNOSZ using pip:
+
+```
+$ pip install pychnosz
+```
+
+## Usage
+
+Import pyCHNOSZ in your python code with:
+```python
+import pychnosz
+```
+
+In the following examples, pyCHNOSZ functions are imported with:
+```python
+from pychnosz import info, add_OBIGT, mod_OBIGT, reset, subcrt
+```
+
+### Search for chemical species
+
+The `info()` function can be used to look up chemical species by name or formula. If names or formulas are provided, database index integers are returned. A list of integers will look up chemical species by index and return a table of thermodynamic properties. See the `info()` function's [original documentation](https://chnosz.net/manual/info.html) to learn more about what this function can do. A few examples are shown below.
+
+Look up the database index value of Fe+2:
+
+```python
+info("Fe+2")
+```
+
+Look up multiple chemical species:
+
+```python
+info(["HCO3-", "CH4"])
+```
+
+Define chemical states:
+
+```python
+info(["HCO3-", "CH4"], state=["aq", "gas"])
+```
+
+Search species by index values to look up their thermodynamic parameters.
+
+```python
+info([13, 872])
+```
+
+Nest `info` functions to look up thermodynamic properties directly from names or formulas:
+
+```python
+info(info("Fe+2"))
+```
+
+### Add or replace thermodynamic data in the database
+
+See the original R documentation for `add_OBIGT()` and `reset()` for basic useage. A few examples are given below.
+
+Load the SUPCRT92 database.
+
+```python
+a = add_OBIGT("SUPCRT92")
+```
+
+The variable `a` is assigned a list of integers corresponding to the indices of chemical species that are added or replaced in the OBIGT thermodynamic database used by pyCHNOSZ.
+
+It is possible to add a custom table of thermodynamic parameters.
+
+```python
+a = add_OBIGT("my_custom_entries.csv")
+info(a) # confirm new entries have been added
+```
+
+The entries of `my_custom_entries.csv` would then be available for thermodynamic calculations with `subcrt()`, for example.
+
+Reset thermodynamic database to its original configuration.
+
+```python
+reset()
+```
+
+Modify values in the thermodynamic database with `mod_OBIGT()`:
+
+```python
+mod_OBIGT("HCO3-", G = -140283.7, Cp = -9)
+info(info("HCO3-"))
+```
+
+### Calculate thermodynamic properties of reactions
+
+See the [original documentation](https://chnosz.net/manual/subcrt.html) for `subcrt()`. Useage in pyCHNOSZ is the same, except python lists are used in place of R's vectors. The function produces a dictionary of results stored in pandas dataframes. An example is shown below for the reaction H<sub>2 (aq)</sub> + 0.5 O<sub>2 (gas)</sub> = H<sub>2</sub>O<sub>(liq)</sub> at 30 and 50 degrees C and 100 bars pressure:
+
+```python
+subcrt(species=["H2", "O2", "H2O"], coeff=[-1.0, -0.5, 1.0],
+       state=["aq", "gas", "liq"], T=[30, 50], P=100)
+```
+
+Output is a python dictionary of dataframes:
+```
+subcrt: 3 species at 2 values of T (ºC) and P (bar) (wet) [energy units: cal]
+
+{'reaction':       coeff    name formula state  ispecies
+ 62     -1.0      H2      H2    aq      62.0
+ 2612   -0.5  oxygen      O2   gas    2612.0
+ 1       1.0   water     H2O   liq       1.0,
+ 'out':       T    P       rho       logK             G             H         S  \
+ 1  30.0  100  1.000017  43.855086 -60832.380282 -67420.887872 -21.89070   
+ 2  50.0  100  0.992305  40.834419 -60379.262657 -67882.530994 -23.36663   
+ 
+           V         Cp  
+ 1 -7.494052 -24.126268  
+ 2 -8.259704 -20.941879  }
+```
+
+### More examples:
+
+For more examples, check out the [pyCHNOSZ tutorial notebooks available from the WORM Library](https://github.com/worm-portal/WORM-Library/tree/master/2-Reaction-Properties).

pychnosz-1.1.10/README.md

@@ -0,0 +1,148 @@
+# pyCHNOSZ
+
+[![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.11406142.svg)](https://doi.org/10.5281/zenodo.11406142)
+
+Author: Dr. Grayson Boyer, GEOPIG Lab, Arizona State University
+
+[CHNOSZ](https://www.chnosz.net/) is a package written by [Dr. Jeff Dick](https://chnosz.net/jeff/) for performing thermodynamic calculations in aqueous geochemistry and biogeochemistry. pyCHNOSZ is a Python conversion of CHNOSZ that allows these calculations to be carried out in Python 3 Jupyter notebooks.
+
+## Features
+
+The following CHNOSZ functions are supported in pyCHNOSZ:
+
+- [info](https://chnosz.net/manual/info.html) - Search for chemical species by name or formula and retrieve their thermodynamic parameters.
+- [add_OBIGT](https://chnosz.net/manual/add.OBIGT.html) - Add or overwrite species in the OBIGT thermodynamic database by supplying a comma separated value (csv) file with custom data.
+- [mod_OBIGT](https://chnosz.net/manual/add.OBIGT.html) - Modify species in the OBIGT thermodynamic database. Optionally, supply a Pandas dataframe containing custom data.
+- [reset](https://chnosz.net/manual/thermo.html) - reset data to default values.
+- [subcrt](https://chnosz.net/manual/subcrt.html) - Calculate standard state partial molal thermodynamic properties of reactions at elevated temperatures and pressures.
+- [basis](https://chnosz.net/manual/basis.html) - Define basis species of a chemical system.
+- [species](https://chnosz.net/manual/species.html) - Define the species of interest in a system.
+- [equilibrate](https://chnosz.net/manual/equilibrate.html) - Calculate equilibrium chemical activities of species from the affinities of formation of the species at unit activity.
+- [affinity](https://chnosz.net/manual/affinity.html) - Calculate the chemical affinities of formation reactions of species.
+- [diagram](https://chnosz.net/manual/diagram.html) - Plot equilibrium chemical activity (1-D speciation) or equal-activity (2-D predominance) diagrams as a function of chemical activities of basis species, temperature and/or pressure.
+- And more. See the [documentation for pyCHNOSZ](https://worm-portal.asu.edu/pyCHNOSZ-docs/fun.html)
+
+
+## Requirements
+
+This package must be installed into an environment with an [R](https://www.r-project.org/) installation. See [these instructions](https://docs.anaconda.com/anaconda/user-guide/tasks/using-r-language/) for installing R with Anaconda. Additionally, the CHNOSZ package for R must be installed (see instructions below).
+
+## Installation
+
+### Installing pyCHNOSZ
+
+Install pyCHNOSZ using pip:
+
+```
+$ pip install pychnosz
+```
+
+## Usage
+
+Import pyCHNOSZ in your python code with:
+```python
+import pychnosz
+```
+
+In the following examples, pyCHNOSZ functions are imported with:
+```python
+from pychnosz import info, add_OBIGT, mod_OBIGT, reset, subcrt
+```
+
+### Search for chemical species
+
+The `info()` function can be used to look up chemical species by name or formula. If names or formulas are provided, database index integers are returned. A list of integers will look up chemical species by index and return a table of thermodynamic properties. See the `info()` function's [original documentation](https://chnosz.net/manual/info.html) to learn more about what this function can do. A few examples are shown below.
+
+Look up the database index value of Fe+2:
+
+```python
+info("Fe+2")
+```
+
+Look up multiple chemical species:
+
+```python
+info(["HCO3-", "CH4"])
+```
+
+Define chemical states:
+
+```python
+info(["HCO3-", "CH4"], state=["aq", "gas"])
+```
+
+Search species by index values to look up their thermodynamic parameters.
+
+```python
+info([13, 872])
+```
+
+Nest `info` functions to look up thermodynamic properties directly from names or formulas:
+
+```python
+info(info("Fe+2"))
+```
+
+### Add or replace thermodynamic data in the database
+
+See the original R documentation for `add_OBIGT()` and `reset()` for basic useage. A few examples are given below.
+
+Load the SUPCRT92 database.
+
+```python
+a = add_OBIGT("SUPCRT92")
+```
+
+The variable `a` is assigned a list of integers corresponding to the indices of chemical species that are added or replaced in the OBIGT thermodynamic database used by pyCHNOSZ.
+
+It is possible to add a custom table of thermodynamic parameters.
+
+```python
+a = add_OBIGT("my_custom_entries.csv")
+info(a) # confirm new entries have been added
+```
+
+The entries of `my_custom_entries.csv` would then be available for thermodynamic calculations with `subcrt()`, for example.
+
+Reset thermodynamic database to its original configuration.
+
+```python
+reset()
+```
+
+Modify values in the thermodynamic database with `mod_OBIGT()`:
+
+```python
+mod_OBIGT("HCO3-", G = -140283.7, Cp = -9)
+info(info("HCO3-"))
+```
+
+### Calculate thermodynamic properties of reactions
+
+See the [original documentation](https://chnosz.net/manual/subcrt.html) for `subcrt()`. Useage in pyCHNOSZ is the same, except python lists are used in place of R's vectors. The function produces a dictionary of results stored in pandas dataframes. An example is shown below for the reaction H<sub>2 (aq)</sub> + 0.5 O<sub>2 (gas)</sub> = H<sub>2</sub>O<sub>(liq)</sub> at 30 and 50 degrees C and 100 bars pressure:
+
+```python
+subcrt(species=["H2", "O2", "H2O"], coeff=[-1.0, -0.5, 1.0],
+       state=["aq", "gas", "liq"], T=[30, 50], P=100)
+```
+
+Output is a python dictionary of dataframes:
+```
+subcrt: 3 species at 2 values of T (ºC) and P (bar) (wet) [energy units: cal]
+
+{'reaction':       coeff    name formula state  ispecies
+ 62     -1.0      H2      H2    aq      62.0
+ 2612   -0.5  oxygen      O2   gas    2612.0
+ 1       1.0   water     H2O   liq       1.0,
+ 'out':       T    P       rho       logK             G             H         S  \
+ 1  30.0  100  1.000017  43.855086 -60832.380282 -67420.887872 -21.89070   
+ 2  50.0  100  0.992305  40.834419 -60379.262657 -67882.530994 -23.36663   
+ 
+           V         Cp  
+ 1 -7.494052 -24.126268  
+ 2 -8.259704 -20.941879  }
+```
+
+### More examples:
+
+For more examples, check out the [pyCHNOSZ tutorial notebooks available from the WORM Library](https://github.com/worm-portal/WORM-Library/tree/master/2-Reaction-Properties).

pychnosz-1.1.10/compile_fortran.py

@@ -0,0 +1,200 @@
+#!/usr/bin/env python
+"""
+Compile Fortran source code to shared library for the current platform.
+
+This script is called during the wheel build process to compile the H2O92
+Fortran subroutine into a platform-specific shared library.
+"""
+
+import os
+import sys
+import subprocess
+import shutil
+import platform
+import tempfile
+from pathlib import Path
+
+
+def find_gfortran():
+    """Find gfortran compiler on the system."""
+    # Check if explicit gfortran path is provided via environment variable
+    explicit_path = os.environ.get('GFORTRAN_PATH')
+    if explicit_path and os.path.isfile(explicit_path):
+        print(f"Using explicit gfortran path from GFORTRAN_PATH: {explicit_path}")
+        return explicit_path
+
+    # Try common gfortran locations
+    candidates = ['gfortran', 'gfortran-11', 'gfortran-12', 'gfortran-13', 'gfortran-14']
+
+    for compiler in candidates:
+        compiler_path = shutil.which(compiler)
+        if compiler_path:
+            return compiler_path
+
+    raise RuntimeError(
+        "gfortran compiler not found. Please install gfortran:\n"
+        "  Ubuntu/Debian: sudo apt-get install gfortran\n"
+        "  macOS: brew install gcc\n"
+        "  Windows: Install MinGW-w64 with gfortran support"
+    )
+
+
+def compile_fortran():
+    """Compile H2O92D.f.orig to a shared library."""
+    # Determine paths
+    script_dir = Path(__file__).parent
+    source_file = script_dir / "pychnosz" / "data" / "extdata" / "src" / "H2O92D.f.orig"
+    output_dir = script_dir / "pychnosz" / "fortran"
+
+    # Verify source file exists
+    if not source_file.exists():
+        raise FileNotFoundError(f"Fortran source not found: {source_file}")
+
+    # Create output directory if it doesn't exist
+    output_dir.mkdir(parents=True, exist_ok=True)
+
+    # Determine output library name based on platform
+    if sys.platform == "win32":
+        lib_name = "h2o92.dll"
+    elif sys.platform == "darwin":
+        lib_name = "h2o92.dylib"
+    else:  # Linux and other Unix-like
+        lib_name = "h2o92.so"
+
+    output_file = output_dir / lib_name
+
+    # Find gfortran
+    gfortran = find_gfortran()
+    print(f"Using compiler: {gfortran}")
+    print(f"Compiling {source_file.name} -> {lib_name}")
+
+    # Detect macOS architecture for cross-compilation
+    macos_arch = None
+    if sys.platform == "darwin":
+        # Check environment variable set by cibuildwheel
+        archflags = os.environ.get('ARCHFLAGS', '')
+        print(f"ARCHFLAGS environment variable: '{archflags}'")
+
+        if 'x86_64' in archflags:
+            macos_arch = 'x86_64'
+        elif 'arm64' in archflags:
+            macos_arch = 'arm64'
+        else:
+            # Fallback to machine architecture
+            machine = platform.machine()
+            macos_arch = 'arm64' if machine == 'arm64' else 'x86_64'
+        print(f"macOS target architecture: {macos_arch}")
+        print(f"Current machine architecture: {platform.machine()}")
+
+    # gfortran doesn't recognize .f.orig extension, so copy to temp file with .f extension
+    with tempfile.NamedTemporaryFile(suffix='.f', delete=False) as tmp_f:
+        temp_source = Path(tmp_f.name)
+
+    try:
+        # Copy source to temp file with .f extension
+        shutil.copy2(source_file, temp_source)
+        print(f"Using temporary source file: {temp_source}")
+
+        # Compile command
+        # -shared: create a shared library
+        # -fPIC: position-independent code (required for shared libraries)
+        # -O2: optimization level 2
+        # -o: output file
+        cmd = [
+            gfortran,
+            "-shared",
+            "-fPIC",
+            "-O2",
+            str(temp_source),
+            "-o", str(output_file)
+        ]
+
+        # Platform-specific flags
+        if sys.platform == "darwin":
+            # macOS requires -dynamiclib for shared libraries
+            cmd[1] = "-dynamiclib"
+            # Add architecture flag for cross-compilation
+            if macos_arch:
+                cmd.insert(2, f"-arch")
+                cmd.insert(3, macos_arch)
+        elif sys.platform == "win32":
+            # Windows: statically link all MinGW runtime libraries
+            # This ensures the DLL has no external dependencies
+            cmd.insert(2, "-static-libgfortran")
+            cmd.insert(3, "-static-libgcc")
+            cmd.insert(4, "-static")
+            cmd.insert(5, "-lquadmath")
+
+        print(f"Running: {' '.join(cmd)}")
+
+        try:
+            result = subprocess.run(
+                cmd,
+                check=True,
+                capture_output=True,
+                text=True
+            )
+
+            if result.stdout:
+                print(result.stdout)
+
+            if result.stderr:
+                print(result.stderr, file=sys.stderr)
+
+            print(f"[OK] Successfully compiled {lib_name}")
+            print(f"  Output: {output_file}")
+            print(f"  Size: {output_file.stat().st_size / 1024:.1f} KB")
+
+            # Verify architecture on macOS
+            if sys.platform == "darwin":
+                print(f"Verifying architecture of compiled library...")
+                try:
+                    arch_check = subprocess.run(
+                        ["lipo", "-info", str(output_file)],
+                        capture_output=True,
+                        text=True
+                    )
+                    print(f"  lipo output: {arch_check.stdout.strip()}")
+                except FileNotFoundError:
+                    print(f"  Warning: lipo not found, skipping architecture check")
+
+            return True
+
+        except subprocess.CalledProcessError as e:
+            print(f"[ERROR] Compilation failed!", file=sys.stderr)
+            print(f"Exit code: {e.returncode}", file=sys.stderr)
+            if e.stdout:
+                print(f"stdout: {e.stdout}", file=sys.stderr)
+            if e.stderr:
+                print(f"stderr: {e.stderr}", file=sys.stderr)
+            raise RuntimeError(f"Failed to compile Fortran library: {e}")
+
+    finally:
+        # Clean up temporary file
+        if temp_source.exists():
+            temp_source.unlink()
+
+
+def main():
+    """Main entry point."""
+    print("=" * 60)
+    print("Compiling Fortran library for pychnosz")
+    print("=" * 60)
+    print(f"Platform: {sys.platform}")
+    print(f"Python: {sys.version.split()[0]}")
+
+    try:
+        compile_fortran()
+        print("=" * 60)
+        print("Compilation successful!")
+        print("=" * 60)
+        return 0
+    except Exception as e:
+        print("=" * 60, file=sys.stderr)
+        print(f"ERROR: {e}", file=sys.stderr)
+        print("=" * 60, file=sys.stderr)
+        return 1
+
+
+if __name__ == "__main__":
+    sys.exit(main())