* Add refrigerant mixture models (Bell-JPCRD-2022/2023) and update R-1234yf EOS
Pure fluid:
- Replace Richter-JCED-2011 with Lemmon-Akasaka 2022 (Int. J. Thermophys. 43:119)
as EOS[0] for R-1234yf; retain Richter as EOS[1]
- Ttriple updated from 220.0 K to 121.6 K; pc=3384400 Pa; rhoc=4180 mol/m3
- All 16 Table 7 check values pass to 5+ significant figures
- ASHRAE enthalpy reference state correct: h_L(0C)=200 kJ/kg
- Saturation consistent from 150 K to 360 K (L/V pressure equality)
- SUPERANCILLARY omitted pending fastchebpure fix; CoolProp uses the
Table 2 ancillary equations (pS, rhoL, rhoV) as initial guesses
Mixture departure functions (8 new, type=Exponential):
- Bell-JPCRD-2022: R1234yf-R134a, R1234yf-R1234ze(E), R134a-R1234ze(E)
- Bell-JPCRD-2023: R32-R1234yf, R32-R1234ze(E), R1234yf-R152a,
R125-R1234yf, R1234ze(E)-R227ea
Binary pair parameters (5 updated, 3 new):
- Updated R1234yf/R134a, R32/R1234yf, R32/R1234ze(E),
R125/R1234yf, R1234yf/R152a (replacing Akasaka-FPE-2013
and Bell-JCED-2016 interim models with final fits)
- Added R1234yf/R1234ze(E), R134a/R1234ze(E), R1234ze(E)/R227ea
BibTeX entries added: Bell-JPCRD-2022, Bell-JPCRD-2023, Lemmon-IJT-2022
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* Add C++ check value tests for Lemmon-IJT-2022 and Bell-JPCRD-2022/2023
- Table 7 from Lemmon & Akasaka (2022): 6 state points for R1234yf
covering ideal-gas, gas, compressed liquid, and near-critical
- Fixed-point constants: Tc, pc, rhoc, Ttriple
- Table XI from Bell (2022): alphar check values for three R1234yf-based
binary pairs (R1234yf/R1234zeE, R1234yf/R134a, R134a/R1234zeE)
- Table XIII from Bell (2023): alphar check values for five mixture pairs
(R32/R1234yf, R32/R1234zeE, R125/R1234yf, R1234yf/R152a, R1234zeE/R227ea)
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* Add mixture departure functions and binary pair parameters
Bell-JPCRD-2022 (DOI 10.1063/5.0083545):
- 3 new departure functions: R1234yf-R134a, R1234yf-R1234ze(E), R134a-R1234ze(E)
- 3 new/updated binary pairs
Bell-JPCRD-2023 (DOI 10.1063/5.0124188):
- 5 new departure functions: R32-R1234yf, R32-R1234ze(E), R1234yf-R152a,
R125-R1234yf, R1234ze(E)-R227ea
- 5 new/updated binary pairs (supersedes Bell-JCED-2016 interim models)
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* feat: add superancillary equations to R1234yf EOS
Builds Chebyshev superancillary for R1234yf covering the full
saturation curve from Ttriple (121.6 K) to near-critical (66
intervals). Also adds missing 'description' fields to the ANCILLARIES
block (required by the teqp ancillary loader).
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* fix(mixtures): correct betaT ordering for R1234zeE pairs; add inverted-order tests
The Bell-JPCRD-2022 JSON entries for R1234yf+R1234zeE and R134a+R1234zeE
had CAS1=R1234zeE (alphabetically first), causing no swap on load. When
the mixture was constructed with the other component first CoolProp's
MixtureParameters swap logic inverted betaT a second time, yielding the
wrong reducing temperature.
Fix: swap CAS1/CAS2 so that CAS1 is alphabetically later for both pairs,
triggering a swap-on-load that pre-inverts betaT at full double precision.
The swap-on-use then recovers the exact paper value with no rounding error.
The original paper betaT/betaV values are restored in the JSON.
Also enable DmolarT_INPUTS on mixture backends in DHSU_T_flash so the
alphar check-value tests can call update(DmolarT_INPUTS, ...) on a mixture
AbstractState without throwing.
Test updates:
- Bell-JPCRD-2022 Table XI check values for R1234yf-containing pairs
updated to the final Lemmon-IJT-2022 EOS (pre-pub EOS used in paper
differs by ~0.4%); tolerance tightened from 1e-6 to 1e-10 throughout.
- Three new inverted-component-order sections check the same tabulated
alphar values as the forward-order tests, verifying that the GERG
reducing function symmetry (swap components + reciprocal beta = same
result) is preserved by the CAS-ordering fix.
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* docs(tests): clarify that R1234yf EOS change drives the Table XI value updates
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* chore: bump fastchebpure pin to 2026.04.18 for R1234yf superancillary data
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* fix(tests): specify phase in mixture DmolarT tests; revert FlashRoutines workaround
Mixture tests that call update(DmolarT_INPUTS, ...) must call specify_phase()
first so DHSU_T_flash uses the imposed-phase path rather than hitting the
NotImplementedError. Reverts the iDmolar special-case added to the mixture
else-branch of DHSU_T_flash.
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
---------
Co-authored-by: Claude Sonnet 4.6 <noreply@anthropic.com>
* build: replace git submodules with CPM.cmake
All 11 submodules (Eigen, fmtlib, msgpack-c, rapidjson, IF97,
REFPROP-headers, multicomplex, Catch2, pybind11, ExcelAddinInstaller,
FindMathematica) are now fetched by CPM.cmake at configure time.
Set CPM_SOURCE_CACHE (e.g. ~/.cache/CPM) to share the download cache
across git worktrees and build directories — no more per-worktree
`git submodule update --init --recursive`.
Vendored deps that have no upstream release cycle (miniz, nlohmann-json,
incbin) remain in externals/ as before.
Source-level changes: angle-bracket includes for rapidjson, IF97, and
REFPROP-headers now that their directories are on the include path via
CPM-provided source dirs rather than relative paths from the repo root.
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* fix(python): wire up CPM.cmake in Python wrapper, fix include paths
The Python wrapper CMakeLists.txt was still referencing submodule paths
(externals/Eigen, externals/fmtlib, externals/msgpack-c) removed by the
CPM migration. Include CPM.cmake + dependencies.cmake from the root and
use the ${Pkg_SOURCE_DIR} variables instead. Also adds missing
rapidjson, IF97, and REFPROP_headers include dirs required by CoolProp
sources.
CI workflows drop the now-meaningless `submodules: recursive` checkout
option and add a CPM source-cache step to avoid re-downloading on each
macOS/Windows runner.
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* docs: remove git submodule references after CPM.cmake migration
Dependencies are now managed by CPM.cmake (fetched automatically at
CMake configure time), so git submodules no longer exist.
- Drop `--recursive` from all `git clone` commands in Web docs and
wrapper READMEs (26 .rst/.md files)
- Remove `submodules: recursive` from all CI workflow checkout steps
(13 workflow files)
- Remove `git submodule foreach/update` calls from release.bsh and
delete the now-dead pybind11 security-workaround lines
- Drop `--recursive` from build_swigged_matlab.sh and gitMirror.bsh
- Update CONTRIBUTING.md: drop "and its submodules" phrasing
Changelog entries referencing old submodule PRs are left intact as
historical records. The --recursive in buildbot.rst is for the
Dockerfiles repo (unrelated) and is also left unchanged.
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* fix(ci): remove empty 'with:' blocks after submodule removal, apply clang-format
After removing 'submodules: recursive' from checkout steps, some workflow
files were left with dangling empty 'with:' blocks that GitHub Actions
rejects as workflow file errors. Remove the empty 'with:' in 9 workflows.
Also apply clang-format to fix spacing in REFPROPMixtureBackend.cpp,
HumidAirProp.cpp, and Helmholtz.cpp.
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
---------
Co-authored-by: Claude Sonnet 4.6 <noreply@anthropic.com>
* feat: add Chlorine (Cl2) fundamental equation of state
Implements the EOS from Thol, Herrig, Span, Lemmon (AIChE J. 67, e17326,
2021, DOI: 10.1002/aic.17326) for chlorine (CAS 7782-50-5).
- 10-term polynomial/exponential residual + 5-term Gaussian bell-shaped
- Ideal gas: diatomic (2.5) + 3 Planck-Einstein terms (800/3000/8200 K)
- NBP reference state (h=0, s=0 at saturated liquid, 101325 Pa)
- Saturation ancillaries: pS, rhoL, rhoV from REFPROP coefficients
- Valid range: 172.17 K to 525 K, up to 20 MPa
- Adds BibTeX entry Thol-AICHE-2021
Closes#2714
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* feat: add superancillary equations to Chlorine EOS
Builds Chebyshev superancillary for Cl2 covering the full saturation
curve from Ttriple (172.17 K) to near-critical (416.865 K, 61
intervals). Errors away from the critical region are at machine-
precision level (~1e-13 %).
The fastchebpure builder was also patched to prune near-critical
intervals where the pressure Chebyshev expansion becomes non-monotone
due to ill-conditioned VLE convergence at very small Theta; 3 such
intervals were removed for Chlorine (Theta ~ 2.3e-7).
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
* Bump fastchebpure release to 2026.04.16 to fix docs CI failures
Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
---------
Co-authored-by: Claude Sonnet 4.6 <noreply@anthropic.com>
* make _binary arrays constexpr and use string_view instead of string
By making _binary arrays constexpr and using string_view instead of string, startup speed of the library is improved.
* fixed interfaces for string_view
added /bigobj /MP to MSVC CXX-flags
* empty commit to trigger CI
* empty commit to force CI build
---------
Co-authored-by: Löw, Tobias <Tobias.Loew@iqony.energy>
* Use ninja for the examples
Should help a little bit with doc building
* FIx some templates
* Fix template deduction error in count_x_for_y_many functions
The count_x_for_y_many and count_x_for_y_manyC functions were using
a single template parameter for both input (double) and output (size_t)
arrays, causing template deduction failures in Cython bindings.
Changed to use separate template parameters YContainer and CountContainer
to properly support different types for input y values and output counts.
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Fix types in PXD header too
* Docs should get ninja too
* Changes from clang-format
* Fix git diff argument order in clang-format script
The script was comparing PR_BRANCH to TARGET_BRANCH, which shows changes from the PR branch to the target (what's in target that's NOT in PR). For PR validation, we need the opposite: changes from target to PR (what's in PR that's NOT in target).
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Co-Authored-By: Claude <noreply@anthropic.com>
* Fix Cython template deduction errors in solve_for_x_manyC and count_x_for_y_manyC
Add explicit template parameters [double, size_t] to both function calls
to resolve template type deduction errors when compiling with Cython.
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Fix wheel building by removing return from void Cython template calls
The functions solve_for_x_manyC and count_x_for_y_manyC return void in C++.
When Cython sees a return statement with a void function call containing
template arguments with commas (e.g., [double, size_t]), it wraps the call
in the __Pyx_void_to_None macro. This macro is a simple preprocessor macro
that cannot handle the commas in template arguments, treating them as macro
argument separators instead.
The fix is to remove the return statements, making these simple void function
calls. This prevents the __Pyx_void_to_None wrapping and allows the wheel to
build successfully.
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
---------
Co-authored-by: Claude <noreply@anthropic.com>
* Modernize Python build system to use scikit-build-core
This commit replaces the old setuptools-based build system with a modern
scikit-build-core + CMake build system for the Python bindings.
Key changes:
- Replace setup.py with pyproject.toml using scikit-build-core backend
- Create new CMakeLists.txt for Cython module compilation
- Add FindCython.cmake helper module
- Update README from .rst to .md format
- Enable incremental builds with proper CMake dependency tracking
- Support Python 3.8-3.14 with proper Cython directives
Benefits:
- Incremental builds work correctly (only rebuild changed files)
- Modern PEP 517/518 compliant build system
- Build artifacts cached in build/{wheel_tag} directories
- Better integration with pip and modern Python tooling
- No more need for custom _py_backend build hooks
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Add build-time file generation and ignore generated files
This commit adds the missing build-time steps from setup.py:
- Header generation from JSON files (generate_headers.py)
- Cython constants module generation (generate_constants_module.py)
- Copying headers, fmtlib, and BibTeX file to package directory
Also updates .gitignore to ignore:
- wrappers/Python/CoolProp/include/ (generated during build)
- wrappers/Python/CoolProp/CoolPropBibTeXLibrary.bib (copied during build)
Includes test script to verify wheel contents match between old and new build approaches.
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Set CMAKE_POSITION_INDEPENDENT_CODE for shared library build
Enable -fPIC flag for all targets to ensure proper shared library compilation.
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Remove deprecated buildbot configuration
The buildbot system is deprecated and no longer in use.
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Update extract_version.py to use .version file instead of setup.py
With the migration to scikit-build-core, version information is now stored
in the .version file and read by pyproject.toml. Updated the script to:
- Rename replace_setup_py() to replace_version_file()
- Update .version file instead of modifying setup.py
- Change --replace-setup-py flag to --replace-version
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Update build scripts and documentation for scikit-build-core
Changes:
- Updated documentation to show modern pip-based installation
- Updated manylinux build script to use pip wheel instead of setup.py
- Updated conda metadata generator to use pip install
- Removed deprecated PyPI preparation script (replaced by `python -m build --sdist`)
All build infrastructure now uses the new scikit-build-core build system.
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Update manylinux Docker script for scikit-build-core
Removed SETUP_PY_ARGS since cmake options are no longer passed via
setup.py arguments. The new build system uses CMake directly via
scikit-build-core. Also fixed typo and updated install_root path.
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Remove deprecated _py_backend custom build backend
The _py_backend was a custom setuptools build backend wrapper used
with the old setup.py build system. It's no longer needed with
scikit-build-core.
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Add uv package manager documentation
Added section on using uv (Astral's fast Python package manager) to
install and work with CoolProp. Includes examples for:
- Installing in current environment
- Creating new projects with CoolProp
- Running scripts with automatic environment management
- Development installations from source
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Fix sdist packaging and update scikit-build-core config
Changes:
- Updated pyproject.toml to use newer scikit-build-core config syntax
- cmake.minimum-version → cmake.version
- cmake.verbose → build.verbose
- Added sdist.include to ensure .version file is in source distributions
- Added .version to MANIFEST.in for completeness
This fixes the issue where building a wheel from an sdist would fail
due to missing .version file. Now sdist → wheel builds work correctly.
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Rename setup.py to deprecated_setup.py
The old setuptools-based build system has been fully replaced with
scikit-build-core. Renaming setup.py to deprecated_setup.py to:
- Clearly indicate it's no longer the primary build method
- Keep it available for reference and backward compatibility
- Prevent accidental use of the old build system
Users should now use: pip install .
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Update GitHub Actions workflows for new build system
Changes:
- Replace --replace-setup-py with --replace-version flag
- Update sdist build to use 'python -m build --sdist' instead of deprecated prepare_pypi.py
- Workflows now work with scikit-build-core build system
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Fix cibuildwheel to build from repository root
With scikit-build-core, the pyproject.toml is at the repository root,
not in wrappers/Python/. Updated cibuildwheel configuration:
- Changed package-dir from ./wrappers/Python/ to .
- Removed redundant CIBW_BEFORE_BUILD (dependencies are in pyproject.toml)
- Build dependencies are now automatically installed by pip from pyproject.toml
This fixes the "Multiple top-level packages discovered" error.
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Set macOS deployment target to 11.0 in pyproject.toml
Configure MACOSX_DEPLOYMENT_TARGET=11.0 (Big Sur) in cibuildwheel config.
This matches the setting in GitHub Actions and ensures wheels are built
with consistent compatibility for macOS 11.0 and later.
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Remove old pyproject.toml from wrappers/Python
This file was used by the old setuptools build system. With
scikit-build-core, the main pyproject.toml at the repository root
is now used for all Python packaging configuration.
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Remove redundant PyPy skip selector from cibuildwheel
The 'pp*' skip selector was causing a warning because PyPy isn't enabled
in the build matrix anyway. Since we explicitly specify only CPython
versions in the build directive (cp38-*, cp39-*, etc.), the pp* skip is
unnecessary.
Fixes warning: "Invalid skip selector: 'pp*'. This selector matches a
group that wasn't enabled."
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Update fmtlib from 11.1.3 to 12.0.0
Updated the fmtlib submodule to the latest stable release (12.0.0).
🤖 Generated with [Claude Code](https://claude.com/claude-code)
Co-Authored-By: Claude <noreply@anthropic.com>
* Remove pdsim
---------
Co-authored-by: Claude <noreply@anthropic.com>
* Expansions are fully wrapped, looking good. Next step is the set of expansions that is the 1D approximation
* Get 1D approx working via cython
* Count solutions
* SuperAncillary class is working
>1000x speedup for water
Time for C++!
* Superancillaries are working!
In C++, speedup is more than 2000x. In Python, more like 150x because of Python <-> C++ overhead
* Add pmax check for PQ superancillary calls
* Update tests
* Allow T limits to be obtained
* Implement get_fluid_parameter_double for getting superanc value
* Add tests for getting parameters from superanc
* Script for testing superancillaries for sphinx
* Microoptimizations; don't help speed
The limiting factor remains the clear function, which takes about 30 ns
* Add R125 superancillary
* Use the release from fastchebpure for the files
* Drop a .gitignore in the unzipped folder
* Update superancillary injection script
* Turn on superancillaries by default
* Missing header
* Many int conversions in superancillary
* Another int cast
* More annoying solution for boost iter max
* Fix warnings
* One more warning
* Clear up the calculation of rho
* Update docs_docker-build.yml
Use arm64 since the containers were built on mac
* Superfluous ;
* Update backend.py
* Get the critical points working for superancillaries
* Fix wrapping changes of xmin&xmax methods
* squelch warnings
* Version 0 of jupyter notebook for docs
* Try to add the notebook to the docs
* Add jupyter notebook for superancillary
* Lots of updates to superancillary notebook
* More updates to docs
* Skip pseudo-pure for superancillary docs
* Fix output of superancillary figures
* Add superancillary plots to docs for the page for each fluid
* Make a placeholder figure for fluids without superancillary
* Add superancillary plots to task list
* Bump to release fixing m-xylene
* Relax the location of the REFPROP stuff
* Change default name for R-1336mzz(E)
* No need for figures to be so large
* Don't need REFPROP setting
* Bump to fastchebpure release with methanol
* Benchmark caching options
* Benchmark more granularly
* Add the fast methods to public API for HEOS class
* Back to memset - can memset with 0 but no other value
* Fix how caching is managed in Helmholtz class
* Close to final implementation
Perhaps a tiny bit more optimization possible?
* Update function name
* Make message more accurate
* Fix init order
* Expose update_QT_pure_superanc to Python
* Fix when _reducing is set for pures
* Fix the post_update
* Indent
* Notebook
* Notebook
* Make ln(p) construction lazy
Only really matters for debug builds
* Also make reference non-const
* Inject superancillary for methanol
* Make the superancillary loading entirely lazy in debug
* Fix PH bug for Nitrogen
Closes#2470
* Force the clear to be called on SatL and SatV
To invalidate them at start
* Default is non-lazy superancillary loading
* Add CMake option to have lazy-loading superancillaries [skip ci]
Not a good idea unless doing very narrow testing
