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Thermodynamic properties of water.

Home Page: https://milanskocic.github.io/iapws

License: MIT License

Fortran 81.11% Makefile 4.09% Shell 2.19% TeX 12.61%

iapws science water fortran-language fortran-package-manager fortran2008 fortran-library

iapws's Introduction

Introduction

ipaws is a Fortran library providing the formulas for computing light and heavy water properties. The formulas are taken from http://iapws.org. C API allows usage from C, or can be used as a basis for other wrappers. Python wrapper allows easy usage from Python.

For now, I have implemented

R2-83
- Tc in H2O and D2O
- pc in H2O and D2O
- rhoc in H2O and D2O
G7-04
- kH
- kD
R7-97
- Region 1
- Region 2
- Region 3
- Region 4
- Region 5

To use iapws within your fpm project, add the following to your fpm.toml file:

    [dependencies]
    iapws = { git="https://github.com/MilanSkocic/iapws.git" }

Dependencies

gcc>=10.0
gfortran>=10.0
fpm>=0.7
stdlib>=0.5

Installation

A Makefile is provided, which uses fpm, for building the library.

On windows, msys2 needs to be installed. Add the msys2 binary (usually C:\msys64\usr\bin) to the path in order to be able to use make.
On Darwin, the gcc toolchain needs to be installed.

Build: the configuration file will set all the environment variables necessary for the compilation

    chmod +x configure.sh
    . ./configure.sh
    make

Run tests

    make test

Install

    make install

Uninstall

    make uninstall

License

MIT

iapws's People

Contributors

Stargazers

Watchers

iapws's Issues

Tests

Rewrite tests with test-drive.

Restructure code as independent modules

Proposed changes

The objective is to separate modules for the sake of clarity when calling functions

Remove the global IAPWS.f90 module
Access directly the desired functions in the dedicated module e.g. iapwsG704_kh_water()
Create C API headers for each module
Translate the structure in the python wrapper as well e.g pyiapws.iapwsG704.kh_water()

r797

Implement all equations.

version module

Rewritte the version module without autogeneration and create a getter.

kh and kd as elementary functions

Changes

The iapws_G704_kh and iapws_G704_kd functions might turned into elementary functions in order to improve performance when looping over a range of temperatures.

Currently, those two functions work only on scalar inputs for temperature. If a range of temperatures needs to be computed a loop is needed in the calling the procedure.

Code modification

iapwsG704.f90

This change would imply that the functions:

iapws_kh
iapws_kd
iapwsG704_kh_water
iapwsG704_kh_heavywater
iapwsG704_kd_water
iapwsG704_kd_heavywater

will become subroutines that need to accept an assumed-shape array of rank-1 for the temperature T(:) and an assumed-shape array for the result kh(:).

iapws_capi

By cascading those modifications to the C API, they would imply that the functions:

iapws_capi_kh
iapws_capi_kd

would also become subroutines that need also to accept an assumed-shape array of rank-1 for the temperature T(:) and an assumed-shape array for the result kh(:).

The C header needs to be modified:

turn all functions into void functions
change scalar T to a pointer *T
add a pointer for the result *kh
add a scalar for the size of the array size_t n

Python Wrapper

The calling python functions will not change. The changes needs to be done in the C extension on how to handle input data coming from Python.

send reference for scalar inputs
send buffer pointer for array inputs.