Documentation:
https://guillemborrell.github.io/thermopy/
thermopy
Python library for thermodynamics and other handy tools. Only python3 is supported.
Thermodynamics (all these properties as function of temperature for thousands of compounds):
- Specific heat capacity
- Enthalpy
- Entropy
Temperature independent data:
- Molecular weight
- Enthalpy of formation
and much more.
For water, pressure is also an input (higher accuracy using IAPWS).
Modelling of chemical reactions is also present. Main features:
- Equilibrium constant as a function of temperature
- Heat of reaction as a function of temperature
Handy tools:
- Units conversion module
- Hundreds of physical constants
See the documentation for further details and examples.
Installing
Make sure you have both numpy and scipy installed.
Then install it:
python3 thermopy/setup.py install
Testing
Inside thermopy directory execute:
python3 thermopy/setup.py test
Changelog:
v0.5.4:
- Merge with old 'thermopy3' complete. The only name from now on is
thermopy.
- Documentation now using sphinx instead of pdf files.
- Code compliance and readability improved.
- Code and logic uniformized.
v0.5.3:
- Merged with original thermopy and discarded the 'thermopy3' name.
- Added meaningful docstrings to every package, module, class, method and function.
- Uniformized docstrings to comply with google docstrings style.
- Improved compliance with PEP 257 and PEP 8.
- Migrated documentation to sphinx (pdf will no longer be available).
v0.5.2:
- Changed the names from thermopy to thermopy3 because the former was already in use in pypi.
- IAPWS is now on SI and (molar basis) instead of its native kJ, kg units.
v0.5.1:
- Fix error with relative import of xml databases.
v0.5.0:
- First release from v0.4.0.
- Ported from python2.7 to python3.4.
TODO
- Despite burcat was supersed with nasa9polynomials update its
documentation.
- Transform IAPWS module into molar basis to be consistent with burcat and nasa9polynomials.
- Fix the setting of a compound when it is ambiguous:
>>> csbr = db.set_compound('LYQFWZFBNBDLEO-UHFFFAOYSA-M')
Traceback (most recent call last):
File "<stdin>", line 1, in <module>
File "/home/monteiro/cloud/cloud_work/fmv1992_github/thermopy/thermopy/nasa9polynomials.py", line 501, in set_compound
('Ga2O', 'gallium;oxygen(2-)')
Exception: ("The compound 'LYQFWZFBNBDLEO-UHFFFAOYSA-M' you are trying to set is not unique: CsBr", 'CsBr(cr)')
- Increase the testing coverage.
- Implement units for every output so output is not a number but a dimension (e.g. 1 J/kg instead of 1).
