From d06c8475b5c4d4e3c3fc0b0a95aaf4f2139de531 Mon Sep 17 00:00:00 2001 From: George Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Tue, 8 Nov 2022 17:43:05 +0100 Subject: [PATCH 01/12] Delete COPYING.LESSER --- COPYING.LESSER | 165 ------------------------------------------------- 1 file changed, 165 deletions(-) delete mode 100644 COPYING.LESSER diff --git a/COPYING.LESSER b/COPYING.LESSER deleted file mode 100644 index 65c5ca88..00000000 --- a/COPYING.LESSER +++ /dev/null @@ -1,165 +0,0 @@ - GNU LESSER GENERAL PUBLIC LICENSE - Version 3, 29 June 2007 - - Copyright (C) 2007 Free Software Foundation, Inc. - Everyone is permitted to copy and distribute verbatim copies - of this license document, but changing it is not allowed. - - - This version of the GNU Lesser General Public License incorporates -the terms and conditions of version 3 of the GNU General Public -License, supplemented by the additional permissions listed below. - - 0. 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From 1285cb40185d949d628b775444d21ba904175793 Mon Sep 17 00:00:00 2001 From: George Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Tue, 8 Nov 2022 17:47:44 +0100 Subject: [PATCH 02/12] renamed license --- LICENSE | 674 ++++++++++++++++++++++++++++++++++++++++++++++++++++++++ 1 file changed, 674 insertions(+) create mode 100644 LICENSE diff --git a/LICENSE b/LICENSE new file mode 100644 index 00000000..94a9ed02 --- /dev/null +++ b/LICENSE @@ -0,0 +1,674 @@ + GNU GENERAL PUBLIC LICENSE + Version 3, 29 June 2007 + + Copyright (C) 2007 Free Software Foundation, Inc. + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. + + Preamble + + The GNU General Public License is a free, copyleft license for +software and other kinds of works. + + The licenses for most software and other practical works are designed +to take away your freedom to share and change the works. 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From 9d55c7fe3bb43ed092aa0260a68494a9ea414aa1 Mon Sep 17 00:00:00 2001 From: George Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Tue, 8 Nov 2022 17:48:35 +0100 Subject: [PATCH 03/12] removed old license file --- COPYING | 674 -------------------------------------------------------- 1 file changed, 674 deletions(-) delete mode 100644 COPYING diff --git a/COPYING b/COPYING deleted file mode 100644 index 94a9ed02..00000000 --- a/COPYING +++ /dev/null @@ -1,674 +0,0 @@ - GNU GENERAL PUBLIC LICENSE - Version 3, 29 June 2007 - - Copyright (C) 2007 Free Software Foundation, Inc. - Everyone is permitted to copy and distribute verbatim copies - of this license document, but changing it is not allowed. - - Preamble - - The GNU General Public License is a free, copyleft license for -software and other kinds of works. - - The licenses for most software and other practical works are designed -to take away your freedom to share and change the works. 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From 89c5269f1fdaade19ef793fb49094e9b36614bf9 Mon Sep 17 00:00:00 2001 From: Allan Leal Date: Mon, 21 Nov 2022 14:08:13 +0100 Subject: [PATCH 04/12] Fixed memory leak in `thermoPropertiesGasCORK` --- ThermoFun/Substances/Gases/GasCORK.cpp | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/ThermoFun/Substances/Gases/GasCORK.cpp b/ThermoFun/Substances/Gases/GasCORK.cpp index d12075bd..58d50bb7 100644 --- a/ThermoFun/Substances/Gases/GasCORK.cpp +++ b/ThermoFun/Substances/Gases/GasCORK.cpp @@ -1,3 +1,4 @@ +#include #include "Substances/Gases/GasCORK.h" #include "Substances/Gases/s_solmod_.h" #include "Substance.h" @@ -18,13 +19,13 @@ auto thermoPropertiesGasCORK(Reaktoro_::Temperature TK, Reaktoro_::Pressure Pbar solmod::TCORKcalc myCORK( 1, Pbar.val, (TK.val), Eos_Code ); // modified 05.11.2010 (TW) double TClow = subst.thermoParameters().temperature_intervals[0][0]; - double * CPg = new double[7]; + std::array CPg; for (unsigned int i = 0; i < 7; i++) { CPg[i] = subst.thermoParameters().critical_parameters[i]; } - myCORK.CORKCalcFugPure( (TClow/*+273.15*/), (CPg), FugProps ); + myCORK.CORKCalcFugPure( (TClow/*+273.15*/), CPg.data(), FugProps ); // increment thermodynamic properties tps.gibbs_energy += R_CONSTANT * (TK) * log( FugProps[0] ); // from ideal gas at 1 bar and givent T to pure real gas/fluid at T and P From e4671ab7ca18c74651bfe00a35d174c2bd22c1d9 Mon Sep 17 00:00:00 2001 From: Allan Leal Date: Mon, 21 Nov 2022 15:11:31 +0100 Subject: [PATCH 05/12] Adding fmt as deps to check if CI succeeds. --- environment.devenv.yml | 1 + 1 file changed, 1 insertion(+) diff --git a/environment.devenv.yml b/environment.devenv.yml index a5a2f587..52b9455d 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -14,6 +14,7 @@ dependencies: - pybind11 - nlohmann_json - spdlog=1.10.0 + - fmt - chemicalfun=0.1.5 - python={{ python_version }} - pytest From fad1a03f9d7af7669f222870ab48e6be14672c89 Mon Sep 17 00:00:00 2001 From: George Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Sat, 26 Nov 2022 10:01:17 +0100 Subject: [PATCH 06/12] Fix for spdlog link and tests (#50) * fix link to spdlog/fmt through chemicalfun * fix for tests at Psat * fixed tests * fix macos ci * Update environment.devenv.yml * revert * Increment CACHE_NUMBER to reset cached conda packages * Removed option `use-only-tar-bz2: true` in GitHub workflows. Co-authored-by: svetad Co-authored-by: G. Dan Miron Co-authored-by: Allan Leal --- .github/workflows/linux.yml | 5 ++-- .github/workflows/osx.yml | 5 ++-- .github/workflows/windows.yml | 5 ++-- .gitignore | 2 ++ ThermoFun/CMakeLists.txt | 10 +------ .../Substances/Solvent/WaterHGKreaktoro.cpp | 4 +-- ci/pipelines/install/install-osx.sh | 2 ++ cmake/modules/ThermoFunFindDeps.cmake | 5 ++++ environment.devenv.yml | 16 +++++----- install-dependencies.sh | 29 ++++++++++++++++--- pytests/test_thermoengine.py | 7 +++-- 11 files changed, 56 insertions(+), 34 deletions(-) diff --git a/.github/workflows/linux.yml b/.github/workflows/linux.yml index 1f3e371b..490fc5a8 100644 --- a/.github/workflows/linux.yml +++ b/.github/workflows/linux.yml @@ -23,7 +23,7 @@ jobs: config: ["Release"] steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 - name: Timestamp # Idea from https://tinyurl.com/47wz7vpv id: timestamp @@ -34,7 +34,7 @@ jobs: - name: Configuring Cache id: cache - uses: actions/cache@v2 + uses: actions/cache@v3 with: path: | /home/runner/.cache @@ -50,7 +50,6 @@ jobs: python-version: ${{ matrix.python-version }} channels: conda-forge channel-priority: true - use-only-tar-bz2: true # IMPORTANT: This needs to be set true for caching of miniconda packages to work properly! - name: Configuring Conda Environment shell: bash -l {0} diff --git a/.github/workflows/osx.yml b/.github/workflows/osx.yml index 4afd3306..64b70f0f 100644 --- a/.github/workflows/osx.yml +++ b/.github/workflows/osx.yml @@ -23,7 +23,7 @@ jobs: config: ["Release"] steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 - name: Timestamp # Idea from https://tinyurl.com/47wz7vpv id: timestamp @@ -34,7 +34,7 @@ jobs: - name: Configuring Cache id: cache - uses: actions/cache@v2 + uses: actions/cache@v3 with: path: | /Users/runner/Library/Caches/ccache @@ -50,7 +50,6 @@ jobs: python-version: ${{ matrix.python-version }} channels: conda-forge channel-priority: true - use-only-tar-bz2: true # IMPORTANT: This needs to be set true for caching of miniconda packages to work properly! - name: Configuring Conda Environment shell: bash -l {0} diff --git a/.github/workflows/windows.yml b/.github/workflows/windows.yml index 14d709dc..f91ec961 100644 --- a/.github/workflows/windows.yml +++ b/.github/workflows/windows.yml @@ -24,7 +24,7 @@ jobs: config: ["Release"] steps: - - uses: actions/checkout@v2 + - uses: actions/checkout@v3 - name: Timestamp # Idea from https://tinyurl.com/47wz7vpv id: timestamp @@ -35,7 +35,7 @@ jobs: - name: Configuring Cache id: cache - uses: actions/cache@v2 + uses: actions/cache@v3 with: path: | C:\Users\runneradmin\clcache @@ -52,7 +52,6 @@ jobs: activate-environment: '' channels: conda-forge channel-priority: true - use-only-tar-bz2: true # IMPORTANT: This needs to be set true for caching of miniconda packages to work properly! - name: Configuring Conda Environment env: diff --git a/.gitignore b/.gitignore index c9c3eaeb..17e7204f 100644 --- a/.gitignore +++ b/.gitignore @@ -62,6 +62,8 @@ python/tests/results.csv python/tests/results_dbc.csv python/pyThermoFun/CMakeLists_old.txt +*.log + diff --git a/ThermoFun/CMakeLists.txt b/ThermoFun/CMakeLists.txt index 2293f3fc..3458ce63 100644 --- a/ThermoFun/CMakeLists.txt +++ b/ThermoFun/CMakeLists.txt @@ -8,19 +8,11 @@ if(TFUN_BUILD_SHARED_LIBS) set(THERMOFUN_SHARED_LIB ${PROJECT_NAME}${SUFFIX_SHARED_LIBS}) # Enable automatic creation of a module definition (.def) file for a SHARED library on Windows. set(CMAKE_WINDOWS_EXPORT_ALL_SYMBOLS TRUE) - #add_library(XGEMS_SHARED SHARED $) - #target_link_libraries(XGEMS_SHARED GEMS3K-static) - #set_target_properties(XGEMS_SHARED PROPERTIES OUTPUT_NAME xGEMS) - #install(TARGETS XGEMS_SHARED DESTINATION "lib" COMPONENT libraries) endif() # Check if a static library must be built if(TFUN_BUILD_STATIC_LIBS) set(THERMOFUN_STATIC_LIB ${PROJECT_NAME}${SUFFIX_STATIC_LIBS}) - #add_library(XGEMS_STATIC STATIC $) - #target_link_libraries(XGEMS_STATIC GEMS3K-static) - #set_target_properties(XGEMS_STATIC PROPERTIES OUTPUT_NAME xGEMS) - #install(TARGETS XGEMS_STATIC DESTINATION "lib" COMPONENT libraries) endif() # Create a library using the collected source files @@ -32,7 +24,7 @@ add_library(ThermoFun::ThermoFun ALIAS ThermoFun) # Link ThermoFun against all required dependencies target_link_libraries(ThermoFun PUBLIC ChemicalFun::ChemicalFun - PUBLIC spdlog::spdlog + # PUBLIC spdlog::spdlog PRIVATE nlohmann_json::nlohmann_json ) diff --git a/ThermoFun/Substances/Solvent/WaterHGKreaktoro.cpp b/ThermoFun/Substances/Solvent/WaterHGKreaktoro.cpp index 7acee22b..5d958675 100644 --- a/ThermoFun/Substances/Solvent/WaterHGKreaktoro.cpp +++ b/ThermoFun/Substances/Solvent/WaterHGKreaktoro.cpp @@ -80,8 +80,8 @@ auto saturatedWaterVaporPressureHGK(Reaktoro_::Temperature TK) -> Reaktoro_::The { Reaktoro_::ThermoScalar pl, psHGK, v, w, b, q, z; int i=-1; - double a[8] ={ -.78889166e1, .25514255e1, -.6716169e1, .33239495e2, - -.10538479e3, .17435319e3, -.14839348e3, .48631602e2}; + double a[8] ={ -0.78889166e1, 0.25514255e1, -0.6716169e1, 0.33239495e2, + -0.10538479e3, 0.17435319e3, -0.14839348e3, 0.48631602e2}; if (TK.val <= 314.0e0) { pl = 6.3573118e0 - 8858.843e0 / TK + 607.56335e0 * pow(TK,-0.6e0); diff --git a/ci/pipelines/install/install-osx.sh b/ci/pipelines/install/install-osx.sh index 4d610355..f89ad172 100644 --- a/ci/pipelines/install/install-osx.sh +++ b/ci/pipelines/install/install-osx.sh @@ -27,6 +27,8 @@ cmake \ make install conda list python -c "import thermofun" +cd .. +pytest -ra -vv --color=yes . if [ $? -eq 1 ] then echo "The install failed" >&2 diff --git a/cmake/modules/ThermoFunFindDeps.cmake b/cmake/modules/ThermoFunFindDeps.cmake index d768053c..a371c197 100644 --- a/cmake/modules/ThermoFunFindDeps.cmake +++ b/cmake/modules/ThermoFunFindDeps.cmake @@ -23,3 +23,8 @@ find_package(spdlog REQUIRED) if(NOT spdlog_FOUND) message(FATAL_ERROR "spdlog not found") endif() + +find_package(fmt REQUIRED) +if(NOT fmt_FOUND) + message(FATAL_ERROR "fmt not found") +endif() diff --git a/environment.devenv.yml b/environment.devenv.yml index a5a2f587..bb5bae61 100644 --- a/environment.devenv.yml +++ b/environment.devenv.yml @@ -1,27 +1,27 @@ name: thermofun -{% set python_version = os.environ.get("PY_VER", "3.7") %} +{% set python_version = os.environ.get("PY_VER", "3.9") %} + +channels: + - conda-forge dependencies: - setuptools=59.7.0 - pip - gxx_linux-64 # [linux] - - cmake>=3.13 + - cmake - ninja - clcache # [win] - ccache # [unix] - clangxx_osx-64 # [osx] - pybind11 - nlohmann_json - - spdlog=1.10.0 - - chemicalfun=0.1.5 + # - spdlog=1.11.0 + # - fmt=9.1.0 + - chemicalfun=0.1.6 - python={{ python_version }} - pytest - vs2019_win-64 # [win] - - pip: - - mkdocs - - mkdocs-material - - mkdocs-macros-plugin environment: diff --git a/install-dependencies.sh b/install-dependencies.sh index 920ef005..2fe39b8b 100755 --- a/install-dependencies.sh +++ b/install-dependencies.sh @@ -6,8 +6,9 @@ EXTN=so #sudo rm -f /usr/local/include/nlohmann/json.hpp #sudo rm -rf /usr/local/include/eigen3/Eigen #sudo rm -rf /usr/local/include/pybind11 -sudo rm -rf /usr/local/include/spdlog -sudo rm -f /usr/local/lib/libChemicalFun.$EXTN +#sudo rm -rf /usr/local/include/spdlog +#sudo rm -rf /usr/local/include/fmt +#sudo rm -f /usr/local/lib/libChemicalFun.$EXTN workfolder=${PWD} BRANCH_TFUN=master @@ -39,11 +40,31 @@ test -d /usr/local/include/spdlog || { # Building thermofun library mkdir -p ~/code && \ cd ~/code && \ - git clone https://github.com/gabime/spdlog -b v1.10.0 && \ + git clone https://github.com/gabime/spdlog -b v1.11.0 && \ cd spdlog && \ mkdir -p build && \ cd build && \ - cmake .. -DCMAKE_CXX_FLAGS=-fPIC \ + cmake .. -DCMAKE_BUILD_TYPE=Release -DSPDLOG_BUILD_TESTS=OFF -DCMAKE_INSTALL_LIBDIR=lib -DSPDLOG_BUILD_SHARED=ON -DSPDLOG_FMT_EXTERNAL=ON \ + make && \ + sudo make install + + # Removing generated build files + cd ~ && \ + rm -rf ~/code +} + +# fmt +# if no spdlog installed in /usr/local/lib/ (/usr/local/include/fmt) +test -d /usr/local/include/fmt || { + + # Building thermofun library + mkdir -p ~/code && \ + cd ~/code && \ + git clone hhttps://github.com/fmtlib/fmt.git -b v9.1.0 && \ + cd fmt && \ + mkdir -p build && \ + cd build && \ + cmake .. \ make && \ sudo make install diff --git a/pytests/test_thermoengine.py b/pytests/test_thermoengine.py index 34f23efa..1f0013a1 100644 --- a/pytests/test_thermoengine.py +++ b/pytests/test_thermoengine.py @@ -8,6 +8,7 @@ class TestThermoEngine(unittest.TestCase): def setUp(self): self.engine = thermofun.ThermoEngine('pytests/test-thermoengine-thermofun.json') self.engine2 = thermofun.ThermoEngine('pytests/test-aq17-gem-lma-thermofun.json') + self.Psat = 0 def test_properties_substance(self): assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "Quartz").gibbs_energy.val == pytest.approx(-889055.513, 1e-5, 1e-14) @@ -18,18 +19,20 @@ def test_properties_substance(self): assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "CO2@").volume.val == pytest.approx(3.43432, 1e-5, 1e-14) assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "CO2@").entropy.val == pytest.approx(239.07241, 1e-5, 1e-14) assert self.engine.thermoPropertiesSubstance(873.15, 5000e5, "CO2@").heat_capacity_cp.val == pytest.approx(71.9893685, 1e-5, 1e-14) + assert self.engine.thermoPropertiesSubstance(423.15, 4.8E5, "Ca+2").gibbs_energy.val == pytest.approx(-544992.793697, 1e-5, 1e-14) + print(f'Psat {self.Psat}') def test_properties_reaction_from_equation(self): assert self.engine.thermoPropertiesReaction(298.15, 1e5, "Cal = Ca+2 + CO3-2").log_equilibrium_constant.val == pytest.approx(-8.48014, 1e-5, 1e-14) assert self.engine.thermoPropertiesReaction(298.15, 1e5, "Al+3 + 4 H2O@ + 0Ca+2= 1Al(OH)4- + 4 \n H+").log_equilibrium_constant.val == pytest.approx(-22.3085, 1e-5, 1e-14) - assert self.engine.thermoPropertiesReaction(423.15, 0, "Cal = Ca+2 + CO3-2").log_equilibrium_constant.val == pytest.approx(-10.10169, 1e-5, 1e-14) + assert self.engine.thermoPropertiesReaction(423.15, 4.8E5, "Cal = Ca+2 + CO3-2").log_equilibrium_constant.val == pytest.approx(-10.1016559, 1e-5, 1e-14) assert self.engine.thermoPropertiesReaction(873.15, 3000e5, "Cal = Ca+2 + CO3-2").reaction_heat_capacity_cp.val == pytest.approx(-718.75763, 1e-5, 1e-14) assert self.engine.thermoPropertiesReaction(348.15, 1e5, "Cal = Ca+2 + CO3-2").reaction_gibbs_energy.ddt == pytest.approx( -self.engine.thermoPropertiesReaction(348.15, 1e5, "Cal = Ca+2 + CO3-2").reaction_entropy.val, 1e-5, 1e-14) def test_properties_reaction(self): assert self.engine2.thermoPropertiesReaction(298.15, 1e5, "Meionite-Ca").log_equilibrium_constant.val == pytest.approx(80.873916, 1e-5, 1e-14) - assert self.engine2.thermoPropertiesReaction(423.15, 0, "Meionite-Ca").log_equilibrium_constant.val == pytest.approx(28.243799, 1e-5, 1e-14) + assert self.engine2.thermoPropertiesReaction(423.15, 4.8E5, "Meionite-Ca").log_equilibrium_constant.val == pytest.approx(28.244026, 1e-5, 1e-14) assert self.engine2.thermoPropertiesReaction(298.15, 0, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").log_equilibrium_constant.val == pytest.approx(80.873916, 1e-5, 1e-14) assert self.engine2.thermoPropertiesReaction(873.15, 5000e5, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").reaction_heat_capacity_cp.val == pytest.approx(-1072.969936, 1e-5, 1e-14) assert self.engine2.thermoPropertiesReaction(873.15, 5000e5, "Meionite-Ca + 25H+ = HCO3- + 6H4SiO4@ + 4Ca+2 + 6Al+3").reaction_entropy.val == pytest.approx(-1704.130129, 1e-5, 1e-14) From 1f211dbe742d585e29d8617dbd38d8f1c6494a52 Mon Sep 17 00:00:00 2001 From: gdmiron Date: Sat, 26 Nov 2022 14:09:40 +0100 Subject: [PATCH 07/12] bumped version to v0.4.1 --- CMakeLists.txt | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/CMakeLists.txt b/CMakeLists.txt index 26c769b1..b72f0142 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -8,7 +8,7 @@ set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") include(CCache) # Set the name of the project -project(ThermoFun VERSION 0.4.0 LANGUAGES CXX) +project(ThermoFun VERSION 0.4.1 LANGUAGES CXX) # Define variables with the GNU standard installation directories include(GNUInstallDirs) From 87ce190af150862802babe283a0a60ca21e66d8a Mon Sep 17 00:00:00 2001 From: George Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Thu, 1 Dec 2022 18:45:36 +0100 Subject: [PATCH 08/12] updated readme based on JOSS review suggestions - added table of content - added instructions for reporting bugs/issues and contributing --- README.md | 40 ++++++++++++++++++++++++++++++++-------- 1 file changed, 32 insertions(+), 8 deletions(-) diff --git a/README.md b/README.md index a5a8ec1a..6080826a 100644 --- a/README.md +++ b/README.md @@ -5,6 +5,15 @@ Linux, OSX, Windows A code for calculating the standard state thermodynamic properties of substances and reactions at a given temperature and pressure. +- [Simple C++ API example](#simple-c-api-example) +- [Try ThermoFun](#try-thermofun-in-your-browser-click-launch-binder) +- [Python example](#simple-python-api-example) +- [Install using Conda](#installation-using-conda) +- [Build and install using cmake](#install-thermofun-using-cmake) +- [Build and install using cmake and conda](#compile-and-install-thermofun-using-cmake-and-conda) +- [Reporting bugs](#reporting-bugs) +- [Contributing](#contributing-with-development) + ## Try ThermoFun in your browser click launch binder [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/thermohub/thermofun-jupyter/master?urlpath=lab/) @@ -89,7 +98,7 @@ int main() ``` -### Simple Python API example +## Simple Python API example * Using a json database file @@ -199,7 +208,7 @@ Conda can be installed from [Miniconda](https://conda.io/miniconda.html). sudo apt-get install g++ cmake git ``` -## Download ThermoFun source code using git clone +* Download ThermoFun source code using git clone * In a terminal, at the home directory level e.g. ```@ubuntu:~$``` copy-paste and run the following code: @@ -210,11 +219,11 @@ git clone https://github.com/thermohub/thermofun.git && cd thermofun * In the terminal you should be in ```~/thermofun$```. -## (A) Build and install ThermoFun library (working with json database files) +### (A) Build and install ThermoFun library (working with json database files) This option allows the user to build thermofun library that works with a user provided thermodynamic database file in json format and has only one thirdpary library dependency. To build thermofun with access to the thermohub thermodynamic database cloud and local server see bellow. -### Install Dependencies (if not using Conda environment) +#### Install Dependencies (if not using Conda environment) The thermofun library uses nlohmann/json.hpp as thirdparty dependency to parse database files in json format. To install the header only json library in a terminal ```~/thermofun$``` execute the following: @@ -223,7 +232,7 @@ The thermofun library uses nlohmann/json.hpp as thirdparty dependency to parse d sudo ./install-dependencies.sh ``` -### Compiling the C++ library +#### Compiling the C++ library In the terminal ```~/thermofun$```, execute the following commands: @@ -270,11 +279,11 @@ then execute: sudo make install ``` -## (B) Build and install ThermoFun library (working with access to the local and cloud ThemroHub database) +### (B) Build and install ThermoFun library (working with access to the local and cloud ThemroHub database) This option builds thermofun library together with the dbclient, which provides access to the local and cloud thermohub databases, allowing specific a ThermoDataSet to be used or a selection on elements of the thermodynamic data. -### Install ThermoHubClient +#### Install ThermoHubClient Clone and install ThermoHubClient library @@ -296,7 +305,7 @@ For a global installation of the compiled library in your system, execute: sudo make install ``` -## Install ThermoFun using CMake and Conda +## Compile and install ThermoFun using CMake and Conda This procedure uses Conda for handling all the dependencies of ThermoFun and builds ThermoFun for Windows, Mac OS X, and Linux. @@ -332,3 +341,18 @@ conda activate thermofun Remember to always activate thermofun environment whenever you use ThermoFun from C++ or Python. This is because conda will adjust some environment variables in your system. Now we can proceed and [build ThermoFun using CMake.](#install-thermofun-using-cmake) + +## Reporting bugs + +To report a bug, please go to [ThermoFun's Issues](https://github.com/thermohub/thermofun/issues/new) and enter a *descriptive title* and *write your issue with enough details*. Please provide a *minimum reproducible example* to be more efficient in identifying the bug and fixing it. + +For questions and issues don't hesitate to chat with us on [Gitter](https://gitter.im/thermofun/community). + +## Contributing with development + +The [Fork & Pull Request Workflow](https://docs.github.com/en/get-started/quickstart/contributing-to-projects) is used. Below is a summary of the necessary steps you need to take: + +1. Fork this repository +2. Clone the repository at your machine +3. Add your changes in a branch named after what's being done (`lower-case-with-hyphens`) +4. Make a pull request to `thermohub/thermofun`, targeting the `main` branch From a4e1779042a7b58990659914f745cdcd36add334 Mon Sep 17 00:00:00 2001 From: George Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Thu, 1 Dec 2022 19:11:02 +0100 Subject: [PATCH 09/12] Fixed code examples in readme --- README.md | 35 +++++++++++++++-------------------- 1 file changed, 15 insertions(+), 20 deletions(-) diff --git a/README.md b/README.md index 6080826a..4b5c175c 100644 --- a/README.md +++ b/README.md @@ -54,28 +54,21 @@ int main() } ``` -* Using the database client and retrieving a ThermoDataSet from the remote database +* Using the database client and retrieving a ThermoDataSet from the remote database. This example uses the [`thermohubclient`](https://github.com/thermohub/thermohubclient) ``` #!c++ int main() { - // Set the file path to the database connection and preferences file (provided in the Resources/ folder) - setDatabaseConnectionFilePath("fun-hubclient-config.json"); - // Initialize a database client object ThermoFun::DatabaseClient dbc; - // Retrieve list of records given a ThermoDataSet symbol - auto records = dbc.recordsFromThermoDataSet("psinagra07"); - // Create a ThermoFun database using the records list - ThermoFun::Database db = databaseFromRecordList(dbc, records); + ThermoFun::Database db(dbc.getDatabase('aq17')); // Initialize an batch object using the database ThermoFun::Batch batch (db); - // Optional set calculation and output preferences ThermoFun::OutputSettings op; op.isFixed = true; @@ -109,7 +102,7 @@ import thermohubclient as hubclient properties = fun.ThermoPropertiesSubstance -engine = fun.ThermoEngine("Resources/Databases/aq17-thermofun.json") +engine = fun.ThermoEngine("Resources/databases/aq17-thermofun.json") prop = engine.thermoPropertiesSubstance(373.15, 100000000, "H2O@") @@ -121,7 +114,7 @@ print(prop.gibbs_energy.err) print(prop.gibbs_energy.sta) # Create the engine object using a database file in JSON -batch = fun.ThermoBatch("Resources/aq17new-format.json") +batch = fun.ThermoBatch("Resources/databases/aq17-thermofun.json") # Optional: change default units batch.setPropertiesUnits(["temperature", "pressure"],["degC","bar"]) @@ -138,26 +131,28 @@ V = batch.thermoPropertiesSubstance( 250, 1000, "H2O@", "volume").toThermoScalar batch.thermoPropertiesSubstance( [[25, 1],[40, 1],[70, 100],[90, 100],[100, 100]], # // list of T-P pairs ["Al+3", "OH-", "SiO2@"], # // list of substance symbols ["gibbs_energy","entropy", "volume", "enthalpy"] # // list of properties - ).toCSV("results.csv") # // output + ).toCSV("results.csv") ``` -* Using the database client and retrieving a ThermoDataSet from the remote database +* Using the database client and retrieving a ThermoDataSet from the remote database. This example uses the `thermohubclient`, that can be installed from conda-forge executing `conda install -c conda-forge thermohubclient` ``` #!Python -hubclient.setDatabaseConnectionFilePath("Resources/fun-hubclient-config.json") +import thermofun as fun +import thermohubclient as hubclient print("\n# Initialize a database client object\n") dbc = hubclient.DatabaseClient() -print("\n# Retrieve list of records given a ThermoDataSet symbol\n") -records = dbc.recordsFromThermoDataSet("cemdata18") +print("ThermoDataSets") +for t in dbc.availableThermoDataSets(): + print(f'{t}') +print('\n') -print("\n# Create a ThermoFun database using the records list\n") -db = hubclient.databaseFromRecordList(dbc, records) +aq17 = fun.Database(dbc.getDatabase('aq17')) print("\n# Initialize an interface object using the database\n") -batch2 = fun.ThermoBatch(db) +batch2 = fun.ThermoBatch(aq17) print("\n# Optional: set the solvent symbol used for calculating properties of aqueous species\n") batch2.setSolventSymbol("H2O@") @@ -177,7 +172,7 @@ batch2.setPropertiesDigits(["gibbs_energy","entropy", "volume", "enthalpy","logKr", "temperature", "pressure"], [0, 4, 4, 4, 4, 0, 0]) print("\n# Do calculations and write output\n") -batch2.thermoPropertiesSubstance([[25,1]], ["Na(CO3)-", "Mg+2"], ["gibbs_energy", "entropy", +batch2.thermoPropertiesSubstance([[25,1]], ["NaCO3-", "Mg+2"], ["gibbs_energy", "entropy", "volume", "enthalpy"]).toCSV("results_dbc.csv") ``` From bdbc9ee02520b452cc9b6e3b7d515d6482329fce Mon Sep 17 00:00:00 2001 From: George Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Sat, 24 Dec 2022 15:35:50 +0100 Subject: [PATCH 10/12] Imporved documentation (#58) --- .hdoc.toml | 32 +++++ CMakeLists.txt | 2 +- README.md | 1 + ThermoFun/Batch/OutputBatch.h | 4 +- ThermoFun/Batch/ThermoBatch.cpp | 19 +++ ThermoFun/Batch/ThermoBatch.h | 26 ++-- ThermoFun/Database.h | 4 +- ThermoFun/Substance.h | 4 +- ThermoFun/ThermoEngine.h | 2 +- docs/index.md | 68 +++++++++ python/pyThermoFun/Batch/pyOutputBatch.cpp | 10 +- python/pyThermoFun/Batch/pyThermoBatch.cpp | 160 +++++++++++---------- python/pyThermoFun/PyThermoFun.cpp | 8 +- python/pyThermoFun/pyDatabase.cpp | 4 +- python/pyThermoFun/pyElement.cpp | 2 +- python/pyThermoFun/pyReaction.cpp | 8 +- python/pyThermoFun/pySubstance.cpp | 10 +- python/pyThermoFun/pyThermoEngine.cpp | 34 ++--- python/pyThermoFun/pyThermoParameters.cpp | 4 +- python/pyThermoFun/pyThermoProperties.cpp | 8 +- 20 files changed, 269 insertions(+), 141 deletions(-) create mode 100644 .hdoc.toml create mode 100644 docs/index.md diff --git a/.hdoc.toml b/.hdoc.toml new file mode 100644 index 00000000..1188a255 --- /dev/null +++ b/.hdoc.toml @@ -0,0 +1,32 @@ +[project] +name = "thermofun" +version = "0.4.2" + +# Optional, adding this will enable direct links from the documentation +# to your source code. +git_repo_url = "https://github.com/thermohub/thermofun/" +git_default_branch = "master" + +[paths] +compile_commands = "build/compile_commands.json" +# output_dir = "docs/hdoc-output" + +[pages] +homepage = "docs/index.md" + +[ignore] +# Symbols from any of the following path fragments will be ignored +ignore_private_members = true +paths = [ + "/python/", + "/pytests/", + "/tests/", + "/Common/", + "OptimizationUtils.h", + "/Substances/Solvent/Reaktoro/", + "/Substances/Gases/s_solmod_.cpp", + "/Substances/Gases/s_solmod_.h", + "/Substances/Gases/s_solmod2_.cpp", + "/Substances/Gases/verror.h" + # more paths can be added as needed +] diff --git a/CMakeLists.txt b/CMakeLists.txt index b72f0142..91133466 100644 --- a/CMakeLists.txt +++ b/CMakeLists.txt @@ -8,7 +8,7 @@ set(CMAKE_MODULE_PATH "${CMAKE_CURRENT_SOURCE_DIR}/cmake/modules") include(CCache) # Set the name of the project -project(ThermoFun VERSION 0.4.1 LANGUAGES CXX) +project(ThermoFun VERSION 0.4.2 LANGUAGES CXX) # Define variables with the GNU standard installation directories include(GNUInstallDirs) diff --git a/README.md b/README.md index 4b5c175c..246dccb3 100644 --- a/README.md +++ b/README.md @@ -5,6 +5,7 @@ Linux, OSX, Windows A code for calculating the standard state thermodynamic properties of substances and reactions at a given temperature and pressure. +- [Code documentation](https://docs.hdoc.io/dmiron/thermofun/?target=_blank) - [Simple C++ API example](#simple-c-api-example) - [Try ThermoFun](#try-thermofun-in-your-browser-click-launch-binder) - [Python example](#simple-python-api-example) diff --git a/ThermoFun/Batch/OutputBatch.h b/ThermoFun/Batch/OutputBatch.h index 660ac3c6..16044de7 100644 --- a/ThermoFun/Batch/OutputBatch.h +++ b/ThermoFun/Batch/OutputBatch.h @@ -23,14 +23,14 @@ class Output /** * @brief toCSV write results to CSV file - * with substances/reactions on rows and proeprties on columns + * with substances/reactions on rows and properties on columns * @param filename */ auto toCSV (std::string filename) -> void; /** * @brief toCSVTransposed write results to CSV file in a special transposed format. - * with substances/reactions on columns and proeprties on rows + * with substances/reactions on columns and properties on rows * @param filename */ auto toCSVTransposed (std::string filename) -> void; diff --git a/ThermoFun/Batch/ThermoBatch.cpp b/ThermoFun/Batch/ThermoBatch.cpp index 9ae20386..55384e84 100644 --- a/ThermoFun/Batch/ThermoBatch.cpp +++ b/ThermoFun/Batch/ThermoBatch.cpp @@ -615,5 +615,24 @@ auto ThermoBatch::results() -> const vvThScalar return pimpl->results; } +auto ThermoBatch::temperatureIncrement() -> const std::map& +{ + return pimpl->Tincrement; +} + +auto ThermoBatch::pressureIncrement() -> const std::map& +{ + return pimpl->Pincrement; +} + +auto ThermoBatch::propertyUnits () -> const std::map& +{ + return pimpl->givenPropertyUnits; +} +auto ThermoBatch::propertyDigits() -> const std::map& +{ + return pimpl->givenPropertyDigits; +} + } diff --git a/ThermoFun/Batch/ThermoBatch.h b/ThermoFun/Batch/ThermoBatch.h index 89b1ac4d..22b7efee 100644 --- a/ThermoFun/Batch/ThermoBatch.h +++ b/ThermoFun/Batch/ThermoBatch.h @@ -28,7 +28,7 @@ typedef std::vector vtps; typedef std::vector vtpr; /** - * @brief The OutputOptions struct holds the options for outputing results + * @brief The OutputOptions struct holds the options for outputting results */ struct BatchPreferences { @@ -68,17 +68,17 @@ struct BatchPreferences /// /// \brief The Interface class provides an interface to C++ codes coupled to ThermoFunk library for performing /// calculations related to the standard state properties of substances and reactions at different temperatures -/// and pressures, and retriveve the results as CSV output file, 2D vector (of double or ThrmoScalar types), or +/// and pressures, and retrieve the results as CSV output file, 2D vector (of double or ThrmoScalar types), or /// single value (of double or ThermoScalar types) for one property-substance-T-P calculation. /// -/// The class provides several functions for adding the symbol of the substance or reaction (or lists of symblos) +/// The class provides several functions for adding the symbol of the substance or reaction (or lists of symbols) /// for which the calculations will be performed. /// /// The class provides several functions for adding the temperature and pressure points at which the calculations /// will be performed. /// -/// The class provides several functions for setting the unist in which the results are dysplayed and the -/// siginifincat digits (or precision) in which the values will be written in the output CSV file. +/// The class provides several functions for setting the units in which the results are displayed and the +/// siginificant digits (or precision) in which the values will be written in the output CSV file. /// /// The input temperature and pressure should be in celsius and bar /// @@ -114,7 +114,7 @@ class ThermoBatch auto setTemperatureIncrement (const double& Tmin, const double& Tmax, const double& Tstep) -> void; auto setPressureIncrement (const double& Pmin, const double& Pmax, const double& Pstep) -> void; - // claculate functions substances + // calculate functions substances auto thermoPropertiesSubstance (double T, double P, std::string symbol, std::string property) -> Output; auto thermoPropertiesSubstance (double T, double P, vstr symbols, vstr properties) -> Output; auto thermoPropertiesSubstance (vstr symbols, vstr properties) -> Output; @@ -123,7 +123,7 @@ class ThermoBatch auto thermoPropertiesSubstance (std::vector temperatures, std::vector pressures, vstr symbols, vstr properties) -> Output; auto thermoPropertiesSubstance (std::vector temperatures, std::vector pressures, vstr symbols, vstr properties, vtps vTps) -> Output; - // claculate functions reactions + // calculate functions reactions auto thermoPropertiesReaction (double T, double P, std::string symbol, std::string property) -> Output; auto thermoPropertiesReaction (double T, double P, vstr symbols, vstr properties) -> Output; auto thermoPropertiesReaction (vstr symbols, vstr properties) -> Output; @@ -135,6 +135,12 @@ class ThermoBatch auto setBatchPreferences (const BatchPreferences &value) -> void; auto setSolventSymbol (const std::string solventSymbol) ->void; + auto temperatureIncrement () -> const std::map&; + auto pressureIncrement () -> const std::map&; + + auto propertyUnits () -> const std::map&; + auto propertyDigits () -> const std::map&; + private: struct Impl; std::shared_ptr pimpl; @@ -154,7 +160,7 @@ class ThermoBatch const std::map defaultPropertyNames = { - // Substance propeties + // Substance properties {"gibbs_energy", "substance" }, {"enthalpy", "substance" }, {"entropy", "substance" }, @@ -163,7 +169,7 @@ const std::map defaultPropertyNames = {"volume", "substance" }, {"helmholtz_energy", "substance" }, {"internal_energy", "substance" }, - // Reaction propeties + // Reaction properties {"reaction_gibbs_energy", "reaction" }, {"reaction_helmholtz_energy", "reaction" }, {"reaction_internal_energy", "reaction" }, @@ -174,7 +180,7 @@ const std::map defaultPropertyNames = {"reaction_heat_capacity_cv", "reaction" }, {"logKr", "reaction" }, {"lnKr", "reaction" }, - // Solvent propeties + // Solvent properties {"density", "solvent" }, {"densityT", "solvent" }, {"densityP", "solvent" }, diff --git a/ThermoFun/Database.h b/ThermoFun/Database.h index 2f7034b8..77205275 100644 --- a/ThermoFun/Database.h +++ b/ThermoFun/Database.h @@ -43,7 +43,7 @@ class Database explicit Database(std::string filename); /** - * @brief Database constructs a database instace from a vector of records in json format + * @brief Database constructs a database instance from a vector of records in json format * Records with the same symbol will be overwritten! * @param jsonRecords vector of records in JSON string format * @param _label, optional, (element, substance, reactions), @@ -68,7 +68,7 @@ class Database * @brief appendData append records to the database from a vector of JSON strings * Records with the same symbol will be overwritten! * @param jsonRecords vector of records in JSON string format - * @param _label, oprional, (element, substance, reactions), + * @param _label, optional, (element, substance, reactions), * used when the vector of records are of one type and do not contain themselves the key "_label" */ auto appendData(std::vector jsonRecords, std::string _label) -> void; diff --git a/ThermoFun/Substance.h b/ThermoFun/Substance.h index 9dac85fa..00c1c9c5 100644 --- a/ThermoFun/Substance.h +++ b/ThermoFun/Substance.h @@ -17,10 +17,10 @@ struct ThermoParametersSubstance; class Substance { public: - /// Constrcut a default Substance instance + /// Construct a default Substance instance Substance(); - /// Constrcut a Substance instance from a JSON string + /// Construct a Substance instance from a JSON string Substance(std::string jsonSubstance); /// Construct a copy of an Substance instance diff --git a/ThermoFun/ThermoEngine.h b/ThermoFun/ThermoEngine.h index 38410451..6f644df8 100644 --- a/ThermoFun/ThermoEngine.h +++ b/ThermoFun/ThermoEngine.h @@ -22,7 +22,7 @@ struct ElectroPropertiesSolvent; struct PropertiesSolvent; /** - * @brief The Thermo class mainly calculates the thermodynamic properties of the substances + * @brief The ThermoEngine class calculates the thermodynamic properties of the substances * from the internal database. It also calculates the electro-chemical and other physico-chemical * properties of the solvent */ diff --git a/docs/index.md b/docs/index.md new file mode 100644 index 00000000..27f5e030 --- /dev/null +++ b/docs/index.md @@ -0,0 +1,68 @@ + + +# [ThermoFun](https://thermohub.org/thermofun/thermofun/) + +#### Details on the API functionality can be found by [searching](https://docs.hdoc.io/dmiron/thermofun/search.html) the documentation. The naming is the same in C++ and Python. + +Using ThermoFun is as simple as loading a [database](https://github.com/thermohub/thermofun-jupyter/blob/master/how-to-use-a-database.ipynb) initializing a [ThermoEngine](https://github.com/thermohub/thermofun-jupyter/blob/master/how-to-calculate-properties-thermoengine.ipynb)/[ThermoBatch](https://github.com/thermohub/thermofun-jupyter/blob/master/how-to-do-batch-calculations.ipynb) and calling the function to [calculate the properties](https://github.com/thermohub/thermofun-jupyter/blob/master/how-to-calculate-properties-substance-reaction.ipynb) for given substance(s)/reaction(s) at given T-P condition(s). + +```python + import thermofun as fun + database = fun.Database('aq17-thermofun.json') + engine = fun.ThermoEngine(database) + # T(K) P(Pa) symbol + Ca_ion = engine.thermoPropertiesSubstance(473, 2000e5, 'Ca+2') + print(f'G0 {Ca_ion.gibbs_energy.val} J/mol') + # T(K) P(Pa) reaction equation + calcite_dissolution = engine.thermoPropertiesReaction(348.15, 1e5, 'Calcite = Ca+2 + CO3-2') + print(f'drS0 of (Cal = Ca+2 + CO3-2) is {calcite_dissolution.reaction_entropy.val}') + print(f'drG0 of (Cal = Ca+2 + CO3-2) is {calcite_dissolution.reaction_gibbs_energy.val}') + print(f'logK0 of (Cal = Ca+2 + CO3-2) is {calcite_dissolution.log_equilibrium_constant.val}') +``` + +In Python using the `help` function can provide hints on the usability. + +```python +help(fun.ThermoEngine) + +Help on class ThermoEngine in module thermofun.PyThermoFun: + +class ThermoEngine(pybind11_builtins.pybind11_object) + | Contains methods for calculating the thermodynamic properties of the substances and reactions + ... +``` + +Try the ThermoFun examples in your browser: + +[![Launch ThermoFun tutorials](https://img.shields.io/badge/launch-ThermoFun%20tutorials-brightgreen?style=for-the-badge&logo=jupyter)](https://mybinder.org/v2/gh/thermohub/thermofun-jupyter/master?urlpath=lab/) + +## The main ThermoFun classes + +* [Database](https://docs.hdoc.io/dmiron/thermofun/r820E4166D6856B34.html): The Database class stores maps of elements, substances and reactions. A database instance can be used to create a ThermoEngine instance which can be further used to calculate the standard thermodynamic properties of substances and reactions at T and P + +[![Launch example on initializing a database from file](https://img.shields.io/badge/launch-Database%20example-brightgreen?style=for-the-badge&logo=jupyter)](https://mybinder.org/v2/gh/thermohub/thermofun-jupyter/master?urlpath=lab/tree/how-to-use-a-database.ipynb) + +* [ThermoEngine](https://docs.hdoc.io/dmiron/thermofun/r15CBE4920E8D3EF1.html): The main ThermoFun class for doing calculations. It calculates the thermodynamic properties of the substances from the database. It also calculates the electro-chemical and other physico-chemical properties of the solvent. + +[![Launch example on using ThermoEngine to calculate thermodynamic properties](https://img.shields.io/badge/launch-ThermoEngine%20example-brightgreen?style=for-the-badge&logo=jupyter)](https://mybinder.org/v2/gh/thermohub/thermofun-jupyter/master?urlpath=lab/tree/how-to-calculate-properties-thermoengine.ipynb) + +* [ThermoBatch](https://docs.hdoc.io/dmiron/thermofun/r88DCC0D87A971DFF.html): The Batch class is useful for doing batch calculations for a given list of substances, reactions, properties, and temperature and pressure grid. Options to set the input and output properties units are available. + +[![Launch example on doing batch calculations, for a list of substances, T-P intervals](https://img.shields.io/badge/launch-ThermoBatch%20example-brightgreen?style=for-the-badge&logo=jupyter)](https://mybinder.org/v2/gh/thermohub/thermofun-jupyter/master?urlpath=lab/tree/how-to-do-batch-calculations.ipynb) diff --git a/python/pyThermoFun/Batch/pyOutputBatch.cpp b/python/pyThermoFun/Batch/pyOutputBatch.cpp index 0f9ff711..f7d1bebd 100644 --- a/python/pyThermoFun/Batch/pyOutputBatch.cpp +++ b/python/pyThermoFun/Batch/pyOutputBatch.cpp @@ -35,14 +35,14 @@ namespace ThermoFun { void exportOutput(py::module& m) { - py::class_(m, "Output") + py::class_(m, "Output", "Type for outputting results to different formats") .def(py::init()) - .def("toCSV", &Output::toCSV) - .def("toCSVTransposed", &Output::toCSVTransposed) - .def("toCSVPropertyGrid", &Output::toCSVPropertyGrid) + .def("toCSV", &Output::toCSV, "write results to CSV file with substances/reactions on rows and properties on columns") + .def("toCSVTransposed", &Output::toCSVTransposed, "write results to CSV file in a special transposed format with substances/reactions on columns and properties on rows") + .def("toCSVPropertyGrid", &Output::toCSVPropertyGrid, "write results to CSV file in a property grid format") .def("toDouble", &Output::toDouble) .def("toThermoScalar", &Output::toThermoScalar) - .def("to2DVectorDouble", &Output::to2DVectorDouble) + .def("to2DVectorDouble", &Output::to2DVectorDouble, "returns a list of results") ; } } diff --git a/python/pyThermoFun/Batch/pyThermoBatch.cpp b/python/pyThermoFun/Batch/pyThermoBatch.cpp index bf48722f..03dac323 100644 --- a/python/pyThermoFun/Batch/pyThermoBatch.cpp +++ b/python/pyThermoFun/Batch/pyThermoBatch.cpp @@ -35,88 +35,90 @@ namespace py = pybind11; #include #include -namespace ThermoFun { - -void exportThermoBatch(py::module& m) +namespace ThermoFun { - auto thermoPropertiesSubstance1 = static_cast - (&ThermoBatch::thermoPropertiesSubstance); - auto thermoPropertiesSubstance2 = static_cast, std::vector)> - (&ThermoBatch::thermoPropertiesSubstance); - auto thermoPropertiesSubstance3 = static_cast, std::vector)> - (&ThermoBatch::thermoPropertiesSubstance); - auto thermoPropertiesSubstance4 = static_cast>, std::vector, std::vector)> - (&ThermoBatch::thermoPropertiesSubstance); - auto thermoPropertiesSubstance5 = static_cast>, std::vector, std::vector, std::vector)> - (&ThermoBatch::thermoPropertiesSubstance); - auto thermoPropertiesSubstance6 = static_cast, std::vector, std::vector, std::vector)> - (&ThermoBatch::thermoPropertiesSubstance); - auto thermoPropertiesSubstance7 = static_cast, std::vector, std::vector, std::vector, std::vector)> - (&ThermoBatch::thermoPropertiesSubstance); - auto thermoPropertiesReaction1 = static_cast - (&ThermoBatch::thermoPropertiesReaction); - auto thermoPropertiesReaction2 = static_cast, std::vector)> - (&ThermoBatch::thermoPropertiesReaction); - auto thermoPropertiesReaction3 = static_cast, std::vector)> - (&ThermoBatch::thermoPropertiesReaction); - auto thermoPropertiesReaction4 = static_cast>, std::vector, std::vector)> - (&ThermoBatch::thermoPropertiesReaction); - auto thermoPropertiesReaction5 = static_cast>, std::vector, std::vector, std::vector)> - (&ThermoBatch::thermoPropertiesReaction); - auto thermoPropertiesReaction6 = static_cast, std::vector, std::vector, std::vector)> - (&ThermoBatch::thermoPropertiesReaction); - auto thermoPropertiesReaction7 = static_cast, std::vector, std::vector, std::vector, std::vector)> - (&ThermoBatch::thermoPropertiesReaction); + void exportThermoBatch(py::module &m) + { + auto thermoPropertiesSubstance1 = static_cast(&ThermoBatch::thermoPropertiesSubstance); + auto thermoPropertiesSubstance2 = static_cast, std::vector)>(&ThermoBatch::thermoPropertiesSubstance); + auto thermoPropertiesSubstance3 = static_cast, std::vector)>(&ThermoBatch::thermoPropertiesSubstance); + auto thermoPropertiesSubstance4 = static_cast>, std::vector, std::vector)>(&ThermoBatch::thermoPropertiesSubstance); + auto thermoPropertiesSubstance5 = static_cast>, std::vector, std::vector, std::vector)>(&ThermoBatch::thermoPropertiesSubstance); + auto thermoPropertiesSubstance6 = static_cast, std::vector, std::vector, std::vector)>(&ThermoBatch::thermoPropertiesSubstance); + auto thermoPropertiesSubstance7 = static_cast, std::vector, std::vector, std::vector, std::vector)>(&ThermoBatch::thermoPropertiesSubstance); - py::class_(m, "ThermoBatch") - .def(py::init()) - .def(py::init()) - .def(py::init()) - .def("setUnits", &ThermoBatch::setUnits) - .def("setDigits", &ThermoBatch::setDigits) - .def("setPropertiesUnits", &ThermoBatch::setPropertiesUnits) - .def("setPropertiesDigits", &ThermoBatch::setPropertiesDigits) - .def("setPropertyUnit", &ThermoBatch::setPropertyUnit) - .def("setPropertyDigit", &ThermoBatch::setPropertyDigit) - .def("setPropertyUnitDigit", &ThermoBatch::setPropertyUnitDigit) - .def("setTemperatureIncrement", &ThermoBatch::setTemperatureIncrement) - .def("setPressureIncrement", &ThermoBatch::setPressureIncrement) - .def("thermoPropertiesSubstance", thermoPropertiesSubstance1) - .def("thermoPropertiesSubstance", thermoPropertiesSubstance2) - .def("thermoPropertiesSubstance", thermoPropertiesSubstance3) - .def("thermoPropertiesSubstance", thermoPropertiesSubstance4) - .def("thermoPropertiesSubstance", thermoPropertiesSubstance5) - .def("thermoPropertiesSubstance", thermoPropertiesSubstance6) - .def("thermoPropertiesSubstance", thermoPropertiesSubstance7) - .def("thermoPropertiesReaction", thermoPropertiesReaction1) - .def("thermoPropertiesReaction", thermoPropertiesReaction2) - .def("thermoPropertiesReaction", thermoPropertiesReaction3) - .def("thermoPropertiesReaction", thermoPropertiesReaction4) - .def("thermoPropertiesReaction", thermoPropertiesReaction5) - .def("thermoPropertiesReaction", thermoPropertiesReaction6) - .def("thermoPropertiesReaction", thermoPropertiesReaction7) - .def("setBatchPreferences", &ThermoBatch::setBatchPreferences) - .def("setSolventSymbol", &ThermoBatch::setSolventSymbol) - ; -} + auto thermoPropertiesReaction1 = static_cast(&ThermoBatch::thermoPropertiesReaction); + auto thermoPropertiesReaction2 = static_cast, std::vector)>(&ThermoBatch::thermoPropertiesReaction); + auto thermoPropertiesReaction3 = static_cast, std::vector)>(&ThermoBatch::thermoPropertiesReaction); + auto thermoPropertiesReaction4 = static_cast>, std::vector, std::vector)>(&ThermoBatch::thermoPropertiesReaction); + auto thermoPropertiesReaction5 = static_cast>, std::vector, std::vector, std::vector)>(&ThermoBatch::thermoPropertiesReaction); + auto thermoPropertiesReaction6 = static_cast, std::vector, std::vector, std::vector)>(&ThermoBatch::thermoPropertiesReaction); + auto thermoPropertiesReaction7 = static_cast, std::vector, std::vector, std::vector, std::vector)>(&ThermoBatch::thermoPropertiesReaction); -void exportBatchPreferences(py::module& m) -{ - py::class_(m, "BatchPreferences") - .def(py::init<>()) - .def_readwrite("isFixed", &BatchPreferences::isFixed) - .def_readwrite("isFloating", &BatchPreferences::isFloating) - .def_readwrite("isScientific", &BatchPreferences::isScientific) - .def_readwrite("separator", &BatchPreferences::separator) - .def_readwrite("fileName", &BatchPreferences::fileName) - .def_readwrite("solventFileName", &BatchPreferences::solventFileName) - .def_readwrite("outputSolventProperties", &BatchPreferences::outputSolventProperties) - .def_readwrite("substancePropertiesFromReaction", &BatchPreferences::substancePropertiesFromReaction) - .def_readwrite("reactionPropertiesFromReactants", &BatchPreferences::reactionPropertiesFromReactants) - .def_readwrite("loopOverTPpairsFirst", &BatchPreferences::loopOverTPpairsFirst) - .def_readwrite("loopTemperatureThenPressure", &BatchPreferences::loopTemperatureThenPressure) - ; -} + py::class_(m, "ThermoBatch", "Useful for performing batch calculations for multiple substance/reaction records for multiple T-P") + .def(py::init()) + .def(py::init()) + .def(py::init()) + // .def("setUnits", &ThermoBatch::setUnits) + // .def("setDigits", &ThermoBatch::setDigits) + .def("setPropertiesUnits", &ThermoBatch::setPropertiesUnits) + .def("setPropertiesDigits", &ThermoBatch::setPropertiesDigits) + .def("setPropertyUnit", &ThermoBatch::setPropertyUnit) + .def("setPropertyDigit", &ThermoBatch::setPropertyDigit) + .def("setPropertyUnitDigit", &ThermoBatch::setPropertyUnitDigit) + .def("setTemperatureIncrement", &ThermoBatch::setTemperatureIncrement) + .def("setPressureIncrement", &ThermoBatch::setPressureIncrement) + .def("thermoPropertiesSubstance", thermoPropertiesSubstance1, "calculate for given property, substance symbol, temperature and pressure", py::arg("temperature"), py::arg("pressure"), py::arg("symbol"), py::arg("property")) + .def("thermoPropertiesSubstance", thermoPropertiesSubstance2, "calculate for given properties, substance symbols, temperature and pressure", py::arg("temperature"), py::arg("pressure"), py::arg("symbols"), py::arg("properties")) + .def("thermoPropertiesSubstance", thermoPropertiesSubstance3, "calculate for given properties, substance symbols, temperatures and pressures are set with increment functions", py::arg("symbols"), py::arg("properties")) + .def("thermoPropertiesSubstance", thermoPropertiesSubstance4, "calculate for given properties, substance symbols, and temperature and pressure pairs", py::arg("TP_pairs"), py::arg("symbols"), py::arg("properties")) + .def("thermoPropertiesSubstance", thermoPropertiesSubstance5, "calculate for given properties, substance symbols, and temperature and pressure pairs", py::arg("TP_pairs"), py::arg("symbols"), py::arg("properties"), py::arg("provided_results")) + .def("thermoPropertiesSubstance", thermoPropertiesSubstance6, "calculate for given properties, substance symbols, temperatures and pressures", py::arg("temperatures"), py::arg("pressures"), py::arg("symbols"), py::arg("properties")) + .def("thermoPropertiesSubstance", thermoPropertiesSubstance7, "calculate for given properties, substance symbols, temperatures and pressures", py::arg("temperatures"), py::arg("pressures"), py::arg("symbols"), py::arg("properties"), py::arg("provided_results")) + .def("thermoPropertiesReaction", thermoPropertiesReaction1, "calculate for given property, reaction symbol, temperature and pressure", py::arg("temperature"), py::arg("pressure"), py::arg("symbol"), py::arg("property")) + .def("thermoPropertiesReaction", thermoPropertiesReaction2, "calculate for given properties, reaction symbols, temperature and pressure", py::arg("temperature"), py::arg("pressure"), py::arg("symbols"), py::arg("properties")) + .def("thermoPropertiesReaction", thermoPropertiesReaction3, "calculate for given properties, reaction symbols, temperatures and pressures are set with increment functions", py::arg("symbols"), py::arg("properties")) + .def("thermoPropertiesReaction", thermoPropertiesReaction4, "calculate for given properties, reaction symbols, and temperature and pressure pairs", py::arg("TP_pairs"), py::arg("symbols"), py::arg("properties")) + .def("thermoPropertiesReaction", thermoPropertiesReaction5, "calculate for given properties, reaction symbols, and temperature and pressure pairs", py::arg("TP_pairs"), py::arg("symbols"), py::arg("properties"), py::arg("provided_results")) + .def("thermoPropertiesReaction", thermoPropertiesReaction6, "calculate for given properties, reaction symbols, temperatures and pressures", py::arg("temperatures"), py::arg("pressures"), py::arg("symbols"), py::arg("properties")) + .def("thermoPropertiesReaction", thermoPropertiesReaction7, "calculate for given properties, reaction symbols, temperatures and pressures", py::arg("temperatures"), py::arg("pressures"), py::arg("symbols"), py::arg("properties"), py::arg("provided_results")) + .def("setBatchPreferences", &ThermoBatch::setBatchPreferences) + .def("setSolventSymbol", &ThermoBatch::setSolventSymbol) + .def("temperatureIncrement", &ThermoBatch::temperatureIncrement, "returns the default temperature increment") + .def("pressureIncrement", &ThermoBatch::pressureIncrement, "returns the default pressure increment") + .def("propertyUnits", &ThermoBatch::propertyUnits, "returns the default properties units") + .def("propertyDigits", &ThermoBatch::propertyDigits, "returns the default properties number of round digits"); + } + + // void exportDefault(py::module& m) + //{ + // py::class_(m, "defs", "fdefs") + // .def_property_readonly("defaultPropertyNames", defaultPropertyNames) + // .def_property_readonly("defaultSolventPropertyUnits", defaultSolventPropertyUnits) + // .def_property_readonly("defaultSolventPropertyDigits", defaultSolventPropertyDigits) + // .def_property_readonly("defaultPropertyUnits", defaultPropertyUnits) + // .def_property_readonly("defaultPropertyDigits", defaultPropertyDigits) + // .def_property_readonly("defaultTemperatureIncrement", defaultTemperatureIncrement) + // .def_property_readonly("defaultPressureIncrement", defaultPressureIncrement) + // ; + // } + + void exportBatchPreferences(py::module &m) + { + py::class_(m, "BatchPreferences", "holds the options for outputting results") + .def(py::init<>()) + .def_readwrite("isFixed", &BatchPreferences::isFixed, "default=True, using fixed-point notation: the value is represented with exactly as many digits in the decimal part as specified by the precision field") + .def_readwrite("isFloating", &BatchPreferences::isFloating, "default=False, using floating point notation") + .def_readwrite("isScientific", &BatchPreferences::isScientific, "default=False, if True write values in scientific notation") + .def_readwrite("separator", &BatchPreferences::separator, "default=, separator used in output csv file") + .def_readwrite("fileName", &BatchPreferences::fileName, "output file name") + .def_readwrite("solventFileName", &BatchPreferences::solventFileName, "output file for solvent properties") + .def_readwrite("outputSolventProperties", &BatchPreferences::outputSolventProperties, "default=False, output calculated solvent properties to file") + .def_readwrite("substancePropertiesFromReaction", &BatchPreferences::substancePropertiesFromReaction, "default=False, calculate substance properties from reaction, if provided in the substance record with kez \"reaction\"") + .def_readwrite("reactionPropertiesFromReactants", &BatchPreferences::reactionPropertiesFromReactants, "default=False, calculate reaction properties from reactants") + .def_readwrite("loopOverTPpairsFirst", &BatchPreferences::loopOverTPpairsFirst, "default=True, when calculating properties the loop is going for T-P points first and then for substances/reactions list") + .def_readwrite("loopTemperatureThenPressure", &BatchPreferences::loopTemperatureThenPressure, "default=True, when calculating properties the loop is going for T and the P"); + } } diff --git a/python/pyThermoFun/PyThermoFun.cpp b/python/pyThermoFun/PyThermoFun.cpp index 8bd96240..b4373c8f 100644 --- a/python/pyThermoFun/PyThermoFun.cpp +++ b/python/pyThermoFun/PyThermoFun.cpp @@ -45,10 +45,10 @@ PYBIND11_MODULE(PyThermoFun, m) exportReaction(m); exportElement(m); - m.def("availableSubstanceTPMethods", availableSubstanceTPMethods, "list of JSONs templates of avialable substance methods."); - m.def("availableReactionTPMethods", availableReactionTPMethods, "list of JSONs templates of avialable reaction methods."); + m.def("availableSubstanceTPMethods", availableSubstanceTPMethods, "list of JSONs templates of available substance methods."); + m.def("availableReactionTPMethods", availableReactionTPMethods, "list of JSONs templates of available reaction methods."); m.def("availablePropertiesSubstance", availablePropertiesSubstance, "list of available properties to calculate for a substance record."); m.def("availablePropertiesReaction", availablePropertiesReaction, "list of available properties to calculate for a reaction record."); - m.def("update_loggers", &update_loggers, "update log, default parameters (False, \"thermofun.log\", 2) "); - m.def("clear_loggers", &clear_loggers,"clear log, default parameters (False, \"thermofun.log\", 2) "); + m.def("update_loggers", &update_loggers, "update log, default parameters (False, \"thermofun.log\", 2), logging levels: trace = 0, debug = 1, info = 2, warn = 3, err = 4, critical = 5, off = 6 "); + m.def("clear_loggers", &clear_loggers,"clear log, default parameters (False, \"thermofun.log\", 2), trace = 0, debug = 1, info = 2, warn = 3, err = 4, critical = 5, off = 6 "); } diff --git a/python/pyThermoFun/pyDatabase.cpp b/python/pyThermoFun/pyDatabase.cpp index 21a34bf8..6c031386 100644 --- a/python/pyThermoFun/pyDatabase.cpp +++ b/python/pyThermoFun/pyDatabase.cpp @@ -54,9 +54,9 @@ void exportDatabase(py::module& m) auto setReaction2 = static_cast(&Database::setReaction); - py::class_(m, "Database") + py::class_(m, "Database", "Stores maps of elements, substances and reactions. A database instance can be used to create a ThermoEngine instance which can be further used to calculate the standard thermodynamic properties of substances and reactions at T and P") .def(py::init<>()) - .def(py::init()) + .def(py::init(), "constructor using a JSON string with the thermofun database format") .def(py::init()) .def("appendData", appendData1, "Append records to the database from a file.") .def("appendData", appendData2, "Append records of given type (elements, substances, reactions) to the database from a list of JSON strings.") diff --git a/python/pyThermoFun/pyElement.cpp b/python/pyThermoFun/pyElement.cpp index 00676b57..aaf0a004 100644 --- a/python/pyThermoFun/pyElement.cpp +++ b/python/pyThermoFun/pyElement.cpp @@ -31,7 +31,7 @@ namespace ThermoFun { void exportElement(py::module& m) { - py::class_(m, "Element") + py::class_(m, "Element", "A type used to describe an element") .def(py::init<>()) .def(py::init()) .def(py::init()) diff --git a/python/pyThermoFun/pyReaction.cpp b/python/pyThermoFun/pyReaction.cpp index 058542b4..5e834b10 100644 --- a/python/pyThermoFun/pyReaction.cpp +++ b/python/pyThermoFun/pyReaction.cpp @@ -34,10 +34,10 @@ namespace ThermoFun { void exportReaction(py::module& m) { - py::class_(m, "Reaction") + py::class_(m, "Reaction", "A type used to describe a reaction") .def(py::init<>()) .def(py::init()) - .def(py::init()) + .def(py::init(), "Constructor using a reaction record as a JSON string") .def("setName", &Reaction::setName,"Set the name of the Reaction.") .def("setSymbol", &Reaction::setSymbol,"Set the symbol of the Reaction.") .def("setEquation", &Reaction::setEquation,"Set the equation of the Reaction") @@ -45,7 +45,7 @@ void exportReaction(py::module& m) .def("setReferenceT", &Reaction::setReferenceT,"Set reference temperature fo the standard properties of reaction (K)") .def("setReferenceP", &Reaction::setReferenceP,"Set references pressure for the standard properties of reaction (Pa)") .def("setLowerT", &Reaction::setLowerT,"Set upper temperature limit of the correction method (K)") - .def("setLowerP", &Reaction::setLowerP,"Set upper presure limit of the correction method (Pa)") + .def("setLowerP", &Reaction::setLowerP,"Set upper pressure limit of the correction method (Pa)") .def("setUpperT", &Reaction::setUpperT,"Set lower temperature limit of the correction method (K)") .def("setUpperP", &Reaction::setUpperP,"Set lower pressure limit for the correction method (Pa)") .def("setMethodGenEoS", &Reaction::setMethodGenEoS,"Set the code for general EOS calculation method") @@ -64,7 +64,7 @@ void exportReaction(py::module& m) .def("referenceT", &Reaction::referenceT,"Returns the references temperature (K)") .def("referenceP", &Reaction::referenceP,"Returns the references pressure (Pa)") .def("lowerT", &Reaction::lowerT,"Return upper temperature limit of the correction method (K)") - .def("lowerP", &Reaction::lowerP,"Return upper presure limit of the correction method (Pa)") + .def("lowerP", &Reaction::lowerP,"Return upper pressure limit of the correction method (Pa)") .def("upperT", &Reaction::upperT,"Return lower temperature limit of the correction method (K)") .def("upperP", &Reaction::upperP,"Return lower pressure limit for the correction method (Pa)") .def("methodGenEOS", &Reaction::methodGenEOS,"Return the general EOS method code") diff --git a/python/pyThermoFun/pySubstance.cpp b/python/pyThermoFun/pySubstance.cpp index 32981048..84c7c2eb 100644 --- a/python/pyThermoFun/pySubstance.cpp +++ b/python/pyThermoFun/pySubstance.cpp @@ -33,10 +33,10 @@ namespace ThermoFun { void exportSubstance(py::module& m) { - py::class_(m, "Substance") + py::class_(m, "Substance", "A type used to describe a chemical substance (species, dependent components)") .def(py::init<>()) .def(py::init()) - .def(py::init()) + .def(py::init(), "Constructor using a substance record as a JSON string") .def("setName", &Substance::setName, "Set the name of the Substance.") .def("setSymbol", &Substance::setSymbol, "Set the symbol of the Substance.") .def("setFormula", &Substance::setFormula, "Set the formula of the Substance.") @@ -48,7 +48,7 @@ void exportSubstance(py::module& m) .def("setMethod_T", &Substance::setMethod_T, "Set the code for the temperature correction method") .def("setMethod_P", &Substance::setMethod_P, "Set the code for the pressure correction method") .def("setLowerT", &Substance::setLowerT, "Set upper temperature limit of the correction method (K)") - .def("setLowerP", &Substance::setLowerP, "Set upper presure limit of the correction method (Pa)") + .def("setLowerP", &Substance::setLowerP, "Set upper pressure limit of the correction method (Pa)") .def("setUpperT", &Substance::setUpperT, "Set lower temperature limit of the correction method (K)") .def("setUpperP", &Substance::setUpperP, "Set lower pressure limit for the correction method (Pa)") .def("setSubstanceClass", &Substance::setSubstanceClass, "Set the code for the substance class") @@ -66,7 +66,7 @@ void exportSubstance(py::module& m) .def("referenceT", &Substance::referenceT, "Return the reference temperature (K)") .def("referenceP", &Substance::referenceP, "Return the reference pressure (Pa)") .def("lowerT", &Substance::lowerT, "Return upper temperature limit of the correction method (K)") - .def("lowerP", &Substance::lowerP, "Return upper presure limit of the correction method (Pa)") + .def("lowerP", &Substance::lowerP, "Return upper pressure limit of the correction method (Pa)") .def("upperT", &Substance::upperT, "Return lower temperature limit of the correction method (K)") .def("upperP", &Substance::upperP, "Return lower pressure limit for the correction method (Pa)") .def("thermoProperties", &Substance::thermoProperties, "Return the thermodynamic data of the substance.") @@ -76,7 +76,7 @@ void exportSubstance(py::module& m) .def("method_T", &Substance::method_T, "Return the temperature correction method code") .def("method_P", &Substance::method_P, "Return the pressure correction method code") .def("substanceClass", &Substance::substanceClass, "Return the class type of the substance") - .def("thermoCalculationType", &Substance::thermoCalculationType, "Return the code of the substance proeprties calculation type") + .def("thermoCalculationType", &Substance::thermoCalculationType, "Return the code of the substance properties calculation type") .def("aggregateState", &Substance::aggregateState, "Return the aggregate state of a substance") .def("charge", &Substance::charge, "Return the charge of a substance") .def("jsonString", &Substance::jsonString, "Return the record as a json string") diff --git a/python/pyThermoFun/pyThermoEngine.cpp b/python/pyThermoFun/pyThermoEngine.cpp index 137deb1e..ddd21b30 100644 --- a/python/pyThermoFun/pyThermoEngine.cpp +++ b/python/pyThermoFun/pyThermoEngine.cpp @@ -51,25 +51,25 @@ void exportThermoEngine(py::module& m) auto thermoPropertiesReaction2 = static_cast(&ThermoEngine::thermoPropertiesReaction); auto thermoPropertiesReactionFromReactants2 = static_cast(&ThermoEngine::thermoPropertiesReactionFromReactants); - py::class_(m, "ThermoEngine") + py::class_(m, "ThermoEngine", "Contains methods for calculating the thermodynamic properties of the substances and reactions") // .def(py::init<>()) - .def(py::init()) - .def(py::init()) + .def(py::init(), "Constructor using a thermofun database as a JSON string") + .def(py::init(), "Constructor using a thermofun database") .def(py::init()) - .def("appendData", appendData1, "Append records to the database from a file.") - .def("appendData", appendData2, "Append records of given type (elements, substances, reactions) to the database from a list of JSON strings.") - .def("setSolventSymbol", &ThermoEngine::setSolventSymbol) - .def("solventSymbol", &ThermoEngine::solventSymbol) - .def("thermoPropertiesSubstance", thermoPropertiesSubstance1, "Calculate the thermodynamic properties of a substance with a given symbol.") - .def("electroPropertiesSolvent", electroPropertiesSolvent1, "Calculate the electro-chemical properties of a substance solvent with a given symbol.") - .def("propertiesSolvent", propertiesSolvent1, "Calculate the properties of a substance solvent with a given symbol.") - .def("thermoPropertiesReaction", thermoPropertiesReaction1, "Calculate the thermodynamic properties of a reaction with a given symbol, or for a given reaction equation.") - .def("thermoPropertiesReactionFromReactants", thermoPropertiesReactionFromReactants1, "Calculate the thermodynamic properties of a reaction from reactants with a given symbol.") - .def("thermoPropertiesSubstance", thermoPropertiesSubstance2, "Calculate the thermodynamic properties of a given substance object.") - .def("electroPropertiesSolvent", electroPropertiesSolvent2, "Calculate the electro-chemical properties of a given substance solvent object.") - .def("propertiesSolvent", propertiesSolvent2, "Calculate the properties of a given substance solvent object.") - .def("thermoPropertiesReaction", thermoPropertiesReaction2, "Calculate the thermodynamic properties of a given reaction object.") - .def("thermoPropertiesReactionFromReactants", thermoPropertiesReactionFromReactants2, "Calculate the thermodynamic properties from the reactants of a given reaction object.") + .def("appendData", appendData1, "Append a json string record to the database from a file", py::arg("record_json_string")) + .def("appendData", appendData2, "Append records of given label (element, substance, reaction) to the database from a list of JSON strings", py::arg("records_json"), py::arg("label")) + .def("setSolventSymbol", &ThermoEngine::setSolventSymbol, "Sets the symbol of the solvent record present in the thermodynamic dataset. Will be used to calculate the solvent properties ", py::arg("symbol")) + .def("solventSymbol", &ThermoEngine::solventSymbol, "Returns the symbol of the solvent record used to calculate the solvent properties") + .def("thermoPropertiesSubstance", thermoPropertiesSubstance1, "Calculate the thermodynamic properties of a substance with a given symbol.", py::arg("temperature"), py::arg("pressure"), py::arg("symbol")) + .def("electroPropertiesSolvent", electroPropertiesSolvent1, "Calculate the electro-chemical properties of a substance solvent with a given symbol.", py::arg("temperature"), py::arg("pressure"), py::arg("symbol")) + .def("propertiesSolvent", propertiesSolvent1, "Calculate the properties of a substance solvent with a given symbol.", py::arg("temperature"), py::arg("pressure"), py::arg("symbol")) + .def("thermoPropertiesReaction", thermoPropertiesReaction1, "Calculate the thermodynamic properties of a reaction with a given symbol, or for a given reaction equation.", py::arg("temperature"), py::arg("pressure"), py::arg("symbol")) + .def("thermoPropertiesReactionFromReactants", thermoPropertiesReactionFromReactants1, "Calculate the thermodynamic properties of a reaction from reactants with a given symbol.", py::arg("temperature"), py::arg("pressure"), py::arg("symbol")) + .def("thermoPropertiesSubstance", thermoPropertiesSubstance2, "Calculate the thermodynamic properties of a given substance object.", py::arg("temperature"), py::arg("pressure"), py::arg("substance")) + .def("electroPropertiesSolvent", electroPropertiesSolvent2, "Calculate the electro-chemical properties of a given substance solvent object.", py::arg("temperature"), py::arg("pressure"), py::arg("solvent")) + .def("propertiesSolvent", propertiesSolvent2, "Calculate the properties of a given substance solvent object.", py::arg("temperature"), py::arg("pressure"), py::arg("solvent")) + .def("thermoPropertiesReaction", thermoPropertiesReaction2, "Calculate the thermodynamic properties of a given reaction object.", py::arg("temperature"), py::arg("pressure"), py::arg("reaction")) + .def("thermoPropertiesReactionFromReactants", thermoPropertiesReactionFromReactants2, "Calculate the thermodynamic properties from the reactants of a given reaction object.", py::arg("temperature"), py::arg("pressure"), py::arg("reaction")) ; } diff --git a/python/pyThermoFun/pyThermoParameters.cpp b/python/pyThermoFun/pyThermoParameters.cpp index 1091cec2..a7821789 100644 --- a/python/pyThermoFun/pyThermoParameters.cpp +++ b/python/pyThermoFun/pyThermoParameters.cpp @@ -31,7 +31,7 @@ namespace ThermoFun { void exportThermoParametersSubstance(py::module& m) { - py::class_(m, "ThermoParametersSubstance") + py::class_(m, "ThermoParametersSubstance", "Parameters of a substance record") .def(py::init<>()) .def_readwrite("isothermal_compresibility", &ThermoParametersSubstance::isothermal_compresibility) .def_readwrite("isobaric_expansivity", &ThermoParametersSubstance::isobaric_expansivity) @@ -53,7 +53,7 @@ void exportThermoParametersSubstance(py::module& m) void exportThermoParametersReaction(py::module& m) { - py::class_(m, "ThermoParametersReaction") + py::class_(m, "ThermoParametersReaction", "Parameters of a reaction record") .def(py::init<>()) .def_readwrite("temperature_intervals", &ThermoParametersReaction::temperature_intervals) .def_readwrite("pressure_intervals", &ThermoParametersReaction::pressure_intervals) diff --git a/python/pyThermoFun/pyThermoProperties.cpp b/python/pyThermoFun/pyThermoProperties.cpp index 0db02063..52de81d6 100644 --- a/python/pyThermoFun/pyThermoProperties.cpp +++ b/python/pyThermoFun/pyThermoProperties.cpp @@ -31,7 +31,7 @@ namespace ThermoFun { void exportThermoPropertiesSubstance(py::module& m) { - py::class_(m, "ThermoPropertiesSubstance") + py::class_(m, "ThermoPropertiesSubstance", "Standard molar properties of a substance") .def(py::init<>()) .def_readwrite("gibbs_energy", &ThermoPropertiesSubstance::gibbs_energy) .def_readwrite("helmholtz_energy", &ThermoPropertiesSubstance::helmholtz_energy) @@ -46,7 +46,7 @@ void exportThermoPropertiesSubstance(py::module& m) void exportThermoPropertiesReaction(py::module& m) { - py::class_(m, "ThermoPropertiesReaction") + py::class_(m, "ThermoPropertiesReaction", "Standard molar properties of a reaction") .def(py::init<>()) .def_readwrite("ln_equilibrium_constant", &ThermoPropertiesReaction::ln_equilibrium_constant) .def_readwrite("log_equilibrium_constant", &ThermoPropertiesReaction::log_equilibrium_constant) @@ -63,7 +63,7 @@ void exportThermoPropertiesReaction(py::module& m) void exportElectroPropertiesSolvent(py::module& m) { - py::class_(m, "ElectroPropertiesSolvent") + py::class_(m, "ElectroPropertiesSolvent", "Dielectric constant, its derivatives with T and P, and Born functions") .def(py::init<>()) .def_readwrite("epsilon", &ElectroPropertiesSolvent::epsilon) .def_readwrite("epsilonT", &ElectroPropertiesSolvent::epsilonT) @@ -82,7 +82,7 @@ void exportElectroPropertiesSolvent(py::module& m) void exportPropertiesSolvent(py::module& m) { - py::class_(m, "PropertiesSolvent") + py::class_(m, "PropertiesSolvent", "Physical properties of water solvent") .def(py::init<>()) .def_readwrite("speed_of_sound", &PropertiesSolvent::speed_of_sound) .def_readwrite("dynamic_viscosity", &PropertiesSolvent::dynamic_viscosity) From 0fc47c046046e0fe3780b16eff7346b6a2bcc0e3 Mon Sep 17 00:00:00 2001 From: George Dan Miron <44091914+gdmiron@users.noreply.github.com> Date: Thu, 2 Mar 2023 11:35:00 +0100 Subject: [PATCH 11/12] JOSS Paper (#61) * JOSS manuscript * JOSS manuscript * updated paper after comments from co-authors * small paper fixes * small fixes based on JOSS editor comments * Fixes for JOSS manuscript (#57) * fixes to manuscript text, added table with similar codes * text fix * Fixes author name * Add bibentry for `Bell:Deiters:Leal:2022` * Added TEQP as another code with purpose for thermo prop calculation * Fixed alphabetical order (after adding TEQP) * GEM-Selektor to codes with similar functionalities Added GEM-Selektor to the list of codes with similar functionalities, fixed style in the paragraph above. * Added paragraph under Features on automatic differentiation * Added autodiff and Reaktoro bibentries * Replaced Leal2016 by Leal:2015 Co-authored-by: Allan Leal Co-authored-by: Dimitri Kulik <52164624+dimitrikulik@users.noreply.github.com> * shortened manuscript to aorund 1000 words per request of JOSS editor * fix doi entries * removed duplicate bib entry * clarify application to equilibrium speciation * added badge link to paper --------- Co-authored-by: Allan Leal Co-authored-by: Dimitri Kulik <52164624+dimitrikulik@users.noreply.github.com> Co-authored-by: Lucy Whalley --- .github/workflows/draft-pdf.yml | 23 + README.md | 5 +- paper/aq17-thermofun.json | 21638 ++++++++++++++++++++++++++++++ paper/compile_paper.sh | 5 + paper/examples.ipynb | 127 + paper/figure1.png | Bin 0 -> 456569 bytes paper/functions.py | 87 + paper/paper.bib | 259 + paper/paper.ipynb | 330 + paper/paper.md | 83 + paper/suppl.md | 92 + 11 files changed, 22648 insertions(+), 1 deletion(-) create mode 100644 .github/workflows/draft-pdf.yml create mode 100644 paper/aq17-thermofun.json create mode 100755 paper/compile_paper.sh create mode 100644 paper/examples.ipynb create mode 100644 paper/figure1.png create mode 100644 paper/functions.py create mode 100644 paper/paper.bib create mode 100644 paper/paper.ipynb create mode 100644 paper/paper.md create mode 100644 paper/suppl.md diff --git a/.github/workflows/draft-pdf.yml b/.github/workflows/draft-pdf.yml new file mode 100644 index 00000000..db558c25 --- /dev/null +++ b/.github/workflows/draft-pdf.yml @@ -0,0 +1,23 @@ +on: [push] + +jobs: + paper: + runs-on: ubuntu-latest + name: Paper Draft + steps: + - name: Checkout + uses: actions/checkout@v2 + - name: Build draft PDF + uses: openjournals/openjournals-draft-action@master + with: + journal: joss + # This should be the path to the paper within your repo. + paper-path: paper/paper.md + - name: Upload + uses: actions/upload-artifact@v1 + with: + name: paper + # This is the output path where Pandoc will write the compiled + # PDF. Note, this should be the same directory as the input + # paper.md + path: paper/paper.pdf \ No newline at end of file diff --git a/README.md b/README.md index 246dccb3..71011a89 100644 --- a/README.md +++ b/README.md @@ -3,7 +3,10 @@ Linux, OSX, Windows [![Build Status](https://dev.azure.com/mirondanro/thermohub/_apis/build/status/thermohub.thermofun?branchName=master)](https://dev.azure.com/mirondanro/thermohub/_build/latest?definitionId=9&branchName=master) -A code for calculating the standard state thermodynamic properties of substances and reactions at a given temperature and pressure. +A code for calculating the standard state thermodynamic properties of substances and reactions at a given temperature and pressure. + +If you use it in your work please cite the JOSS publication +[![DOI](https://joss.theoj.org/papers/10.21105/joss.04624/status.svg)](https://doi.org/10.21105/joss.04624) - [Code documentation](https://docs.hdoc.io/dmiron/thermofun/?target=_blank) - [Simple C++ API example](#simple-c-api-example) diff --git a/paper/aq17-thermofun.json b/paper/aq17-thermofun.json new file mode 100644 index 00000000..11ad57cd --- /dev/null +++ b/paper/aq17-thermofun.json @@ -0,0 +1,21638 @@ +{ + "datasources": [ + "db.thermohub.org" + ], + "date": "01.06.2022 13:47:02", + "elements": [ + { + "atomic_mass": { + "name": "M0i", + "values": [ + 0 + ] + }, + "class_": { + "4": "CHARGE" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + -65.3399963378906 + ] + }, + "symbol": "Zz" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 1.00794994831085 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 65.3399963378906 + ] + }, + "symbol": "H" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 12.0108003616333 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 5.73999977111816 + ] + }, + "symbol": "C" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 15.999400138855 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 102.569000244141 + ] + }, + "symbol": "O" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 22.9897994995117 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 51.2999992370605 + ] + }, + "symbol": "Na" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 24.3050003051758 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 32.6699981689453 + ] + }, + "symbol": "Mg" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 26.9815006256104 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 28.2999992370605 + ] + }, + "symbol": "Al" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 28.0855007171631 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 18.8099994659424 + ] + }, + "symbol": "Si" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 35.4529991149902 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 111.540000915527 + ] + }, + "symbol": "Cl" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 39.0983009338379 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 64.6800003051758 + ] + }, + "symbol": "K" + }, + { + "atomic_mass": { + "name": "M0i", + "values": [ + 40.0779991149902 + ] + }, + "class_": { + "0": "ELEMENT" + }, + "datasources": [ + "AQ17" + ], + "entropy": { + "name": "S0i", + "values": [ + 41.5900001525879 + ] + }, + "symbol": "Ca" + } + ], + "reactions": [], + "substances": [ + { + "Pst": 100000, + "TPMethods": [ + { + "method": { + "32": "water_eos_iapws95_reaktoro" + } + }, + { + "method": { + "25": "water_diel_jnort91_reaktoro" + } + } + ], + "Tst": 298.15, + "aggregate_state": { + "4": "AS_AQUEOUS" + }, + "class_": { + "3": "SC_AQSOLVENT" + }, + "datasources": [ + "Johnson et al. 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"0": "cp_ft_equation" + } + }, + { + "eos_gas_crit_props": { + "values": [ + 154.60000610352, + 50.400001525879, + 0, + 0, + 0, + 0, + 0 + ] + }, + "method": { + "14": "fluid_comp_redlich_kwong_hp91" + } + } + ], + "Tst": 298.15, + "aggregate_state": { + "0": "AS_GAS" + }, + "class_": { + "1": "SC_GASFLUID" + }, + "datasources": [ + "Holland and Powell (2002)", + "Holland and Powell (1991)" + ], + "formula": "O|0|2", + "formula_charge": 0, + "m_compressibility": { + "units": [ + "1e-05/K" + ], + "values": [ + 0 + ] + }, + "m_expansivity": { + "units": [ + "kbar" + ], + "values": [ + 0 + ] + }, + "mass_per_mole": { + "values": [ + 31.99880027771 + ] + }, + "name": "Oxygen (O2)", + "sm_enthalpy": { + "units": [ + "J/mol" + ], + "values": [ + 0 + ] + }, + "sm_entropy_abs": { + "units": [ + "J/(mol*K)" + ], + "values": [ + 205.19999694824 + ] + }, + "sm_gibbs_energy": { + "units": [ + "J/mol" + ], + "values": [ + 0 + ] + }, + "sm_heat_capacity_p": { + "errors": [ + 0 + ], + "units": [ + "J/(mol*K)" + ], + "values": [ + 29.345325469971 + ] + }, + "sm_volume": { + "errors": [ + 0 + ], + "units": [ + "J/bar" + ], + "values": [ + 2478.9699707031 + ] + }, + "symbol": "O2" + } + ], + "thermodataset": [ + "aq17" + ] +} diff --git a/paper/compile_paper.sh b/paper/compile_paper.sh new file mode 100755 index 00000000..0b90f447 --- /dev/null +++ b/paper/compile_paper.sh @@ -0,0 +1,5 @@ +docker run --rm \ + --volume $PWD:/data \ + --user $(id -u):$(id -g) \ + --env JOURNAL=joss \ + openjournals/inara diff --git a/paper/examples.ipynb b/paper/examples.ipynb new file mode 100644 index 00000000..9d55ad33 --- /dev/null +++ b/paper/examples.ipynb @@ -0,0 +1,127 @@ +{ + "cells": [ + { + "cell_type": "code", + "execution_count": 1, + "id": "e3da8efc", + "metadata": {}, + "outputs": [], + "source": [ + "import thermofun as fun" + ] + }, + { + "cell_type": "code", + "execution_count": 2, + "id": "13b94f94", + "metadata": {}, + "outputs": [], + "source": [ + "database = fun.Database('aq17-thermofun.json')\n", + "engine = fun.ThermoEngine(database)" + ] + }, + { + "cell_type": "code", + "execution_count": 3, + "id": "f0c85f6e", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "G0 -545301.2878298083 J/mol\n" + ] + } + ], + "source": [ + "# T(K) P(Pa) symbol\n", + "Ca_ion = engine.thermoPropertiesSubstance(473, 2000e5, 'Ca+2')\n", + "print(f'G0 {Ca_ion.gibbs_energy.val} J/mol')" + ] + }, + { + "cell_type": "code", + "execution_count": 4, + "id": "a36c08e6", + "metadata": {}, + "outputs": [ + { + "name": "stdout", + "output_type": "stream", + "text": [ + "drS of (Cal = Ca+2 + CO3-2) is -259.12288450418015\n", + "drG of (Cal = Ca+2 + CO3-2) is 59914.092580924975\n", + "logK of (Cal = Ca+2 + CO3-2) is -8.988976334909019\n" + ] + } + ], + "source": [ + "# T(K) P(Pa) reaction equation\n", + "R = engine.thermoPropertiesReaction(348.15, 1e5, 'Calcite = Ca+2 + CO3-2')\n", + "print(f'drS of (Cal = Ca+2 + CO3-2) is {R.reaction_entropy.val}')\n", + "print(f'drG of (Cal = Ca+2 + CO3-2) is {R.reaction_gibbs_energy.val}')\n", + "print(f'logK of (Cal = Ca+2 + CO3-2) is {R.log_equilibrium_constant.val}')" + ] + }, + { + "cell_type": "code", + "execution_count": 5, + "id": "717d85a2", + "metadata": {}, + "outputs": [], + "source": [ + "batch = fun.ThermoBatch(database)\n", + "batch.setPropertiesUnits(['temperature', 'pressure'],['degC','bar'])\n", + "batch.setPressureIncrement(0,0,0)\n", + "batch.setTemperatureIncrement(0,300, 5)\n", + "substances = ['Na+', 'Mg+2', 'Ca+2', 'SiO2@']\n", + "properties = ['heat_capacity_cp','entropy', 'volume']\n", + "batch.thermoPropertiesSubstance(substances, properties).toCSV('results.csv')" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "7721f824", + "metadata": {}, + "outputs": [], + "source": [] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + 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