ThermoHubClient

ThermoHubClient for retrieving data from ThermoHub local or remote (db.thermohub.net) database.

• Comes with a C++ and a Python interface.

• A full ThermoDataSet can be retrieved as a JSON string or can be saved to a JSON file. This can be used to initialize ThermoFun for calculating thermodynamic properties for a given T and P.

• Subsets of data can be saved based on a given list of elements, substances, substance classes, and aggregate states.

• Functions to check for the available data.

• By default it connects to db.thermohub.net remote thermodynamic database but it can also connect to a local arangodb database.

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Where to get ThermoHubClient

• The open source code is available in the github repository:

ThermoHubClient Github Repository

• ThermoHubClient library can be installed on a local machine (Windows, Mac, Linux) using Conda/Miniconda

   conda install -c conda-forge thermohubclient

Questions that ThermoHubClient can answer

• Which (internally consistent) datasets are available in the database?

• What are the elements, substances and reactions available in a certain dataset (e.g. PSI/Nagra or imported THEREDA database) for a given list of elements?

Python Example

import thermohubclient as client

# database connection(local or remote) using a configuration file (file example in /pytests)
dbc = client.DatabaseClient("hub-connection-config.json")

# default connection(remote) to db.thermohub.net
dbc_default = client.DatabaseClient()

# Save ThermoDataSet 'aq17' to a database file aq17-thermofun.json
dbc_default.saveDatabase("aq17")

# Save a subset of ThermoDataSet 'aq17' to a database file aq17-subset-thermofun.json, using a list of elements
dbc_default.saveDatabaseContainingElements(
    "aq17", ["H", "O", "Na", "K", "Si", "Al", "Cl", "Zr", "Zz"])

# Save a subset of ThermoDataSet 'mines16' to a database file mines16-subset-thermofun.json,
# using a (optional) list of elements, substances, and substance classes.
# Only the data that fulfils all selection criteria will be saved
dbc.saveDatabaseSubset("mines16", ["H", "O", "Na", "K", "Si", "Al", "Cl", "Zr", "Zz"],
                       ["O2@", "H2@", "NaHSiO3@", "Al(OH)2+", "NaAl(OH)4@", "Al+3",
                        "AlH3SiO4+2", "AlOH+2", "Al(OH)4-", "H2", "O2", "H2O"],
                       ["{\"1\":\"SC_GASFLUID\"}", "{\"3\":\"SC_AQSOLVENT\"}"])

# Get ThermoDataSet 'mines16' as a JSON string
# all 'save...' functions have a 'get...' function counterpart
# getDatabase, getDatabaseContainingElements, getDatabaseSubset
jsonMines16 = dbc.getDatabase("mines16")

print("ThermoDataSets")
for t in dbc.availableThermoDataSets():
    print(f'{t}')
print('\n')

print("Elements")
for e in dbc.elementsInThermoDataSet("aq17"):
    print(f'{e}')
print('\n')

print("Substances")
for e in dbc.substancesInThermoDataSet("aq17"):
    print(f'{e}')
print('\n')

print("Reactions")
for e in dbc.reactionsInThermoDataSet("mines16"):
    print(f'{e}')
print('\n')

print("Substances classes")
for e in dbc.substanceClassesInThermoDataSet("aq17"):
    print(f'{e}')
print('\n')

print("Substances aggregate state")
for e in dbc.substanceAggregateStatesInThermoDataSet("aq17"):
    print(f'{e}')
print('\n')

C++ Example

#include <iostream>
#include <ThermoHubClient/ThermoHubClient.h>
using namespace std;
using namespace ThermoHubClient;

int main()
{
    DatabaseClient dbc("hub-connection-config.json"); // database connection  (local or remote) using a configuration file

    DatabaseClient dbc_default; // default connection (remote) to db.thermohub.net

    // Save ThermoDataSet 'aq17' to a database file aq17-thermofun.json
    dbc_default.saveDatabase("aq17");

    // Save a subset of ThermoDataSet 'aq17' to a database file aq17-subset-thermofun.json, using a list of elements
    dbc_default.saveDatabaseContainingElements("aq17", {"H", "O", "Na", "K", "Si", "Al", "Cl", "Zr", "Zz"});

    // Save a subset of ThermoDataSet 'mines16' to a database file mines16-subset-thermofun.json, 
    // using a list of elements, substances, and substance classes. 
    // Only the data that fulfils all selection criteria will be saved
    dbc.saveDatabaseSubset("mines16", {"H", "O", "Na", "K", "Si", "Al", "Cl", "Zr", "Zz"},
                           {"O2@", "H2@", "NaHSiO3@", "Al(OH)2+", "NaAl(OH)4@", "Al+3", "AlH3SiO4+2", "AlOH+2", "Al(OH)4-", "H2", "O2", "H2O"},
                           {"{\"1\":\"SC_GASFLUID\"}", "{\"3\":\"SC_AQSOLVENT\"}"});

    // Get ThermoDataSet 'mines16' as a JSON string
    // all 'save...' functions have a 'get...' function counterpart
    // getDatabase, getDatabaseContainingElements, getDatabaseSubset
    std::string jsonMines16 = dbc.getDatabase("mines16");

    auto tds = dbc.availableThermoDataSets();
    cout << "ThermoDataSets" << endl;
    for (auto t : tds)
        cout << t << endl;

    cout << "Elements" << endl;
    for (auto e : dbc.elementsInThermoDataSet("aq17"))
        cout << e << " ";
    cout << endl;

    cout << "Substances" << endl;
    for (auto e : dbc.substancesInThermoDataSet("aq17"))
        cout << e << " ";
    cout << endl;

    cout << "Reactions" << endl;
    for (auto e : dbc.reactionsInThermoDataSet("mines16"))
        cout << e << " ";
    cout << endl;

    cout << "Substances classes" << endl;
    for (auto e : dbc.substanceClassesInThermoDataSet("aq17"))
        cout << e << " ";
    cout << endl;

    cout << "Substances aggregate state" << endl;
    for (auto e : dbc.substanceAggregateStatesInThermoDataSet("aq17"))
        cout << e << " ";
    cout << endl;

    return 0;
}