pip install -r requirements.txt

conda/mamba

conda install -c conda-forge --file requirements.txt

Use the -c/--celsius flag to set to use the temperature in Celsius. The default use Kelvin.

Using the -f/--file flag to specify the .csv to use for a run.
The flag -r/--run for the run number.
More information in the section DATA.

python main.py -f data.csv -r 1

-e/--enthalpy to input the enthalpy of each element, separated by a space (in J/mol).
-t/--temperature to input the temperature of each element, separated by a space, (default in Kelvin). See the -c flag to toggle to Celsius.

python main.py -m -e 11300 46000 -t 1234 1688

To give the input as a prompt use: -c can be used.

python main.py 

The DATA can be read form a .csv. The file need to be of the following format:

run,element,enthalpy,temp_c,temp_k,exp_x,cal_x
1,Ag,11300,960.85,1234,85,85
1,Si,46000,1414.85,1688,15,15
2,KCl,25500,772,-1,24,22
2,LiCl,13400,610,-1,43,61
2,NaCl,28500,808,-1,33,17

run specify the numbers of element in a mixture.
element is the symbol of the element present.
enthalpy is the melting enthalpy in J/mol.
temp_c is the melting temperature in Celsius, (if not know, set -300).
temp_k is the melting temperature in Kelvin, (if not know, set -300).
exp_x is the experimental molar fraction at en eutectic, (if not know, set -300).
cal_c is the calculate molar fraction at en eutectic, (if not know, set -300).

This code is under Apache 2.0