Simplest way to install ChemPy and its (optional) dependencies is to use the: $ conda install -c bjodah chempy pytest$ pytest -rs -W ignore::chempy.ChemPyDeprecationWarning -pyargs chempycurrently conda packages are only provided for Linux. On Windows and OS Xyou will need to use pip instead: $ python3 -m pip install chempy pytest$ python3 -m pytest -rs -W ignore::chempy.ChemPyDeprecationWarning -pyargs chempythere will a few tests which will be skipped due to some missing optionalbackends in addition to those in SciPy (used for solving systems of non-linearequations and ordinary differential equations).If you are still using Python 2 you can use the long-term-support 0.6.x branchof ChemPy which will continue to receive bugfixes: $ python2 -m pip install 'chempy. If you have installed, you may use it to host a jupyternotebook server: $./scripts/host-jupyter-using-docker.sh.
8888the first time you run the command, some dependencies will be downloaded. When the installationis complete there will be a link visible which you can open in your browser. You can also runthe test suite using the same docker-image: $./scripts/host-jupyter-using-docker.sh. 0there will be a few skipped test (due to some dependencies not being installed by default) andquite a few warnings. Functions and objects usefulfor working with units are available from the chempy.units module. Here is anexample of how ChemPy can check consistency of units: from chempy import Reaction r = Reaction. Fromstring ( 'H2O - H+ + OH-; 1e-4/M/s' ) Traceback ( most recent call last ).
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ValueError: Unable to convert between units of '1/M' and 'dimensionless' r = Reaction. Fromstring ( 'H2O - H+ + OH-; 1e-4/s' ) from chempy.units import tounitless, defaultunits as u tounitless ( r. Param, 1 / u.
Minute ) 0.006right now the.units module wraps the package with some minoradditions and work-arounds. However, there is no guarantee that the underlyingpackage will not change in a future version of ChemPy (there are many packagesfor dealing with units in the scientific Python ecosystem). One of the fundamental tasks in science is the careful collection of data about the worldaround us. ChemPy contains a growing collection of parametrizations from the scientificliterature with relevance in chemistry. Here is how you use one of these formulations: from chempy import Substance from chempy.properties.waterdensitytanaka2001 import waterdensity as rho from chempy.units import tounitless, defaultunits as u water = Substance. Fromformula ( 'H2O' ) for TC in ( 15, 25, 35 ).
ConcentrationH2O = rho ( T = ( 273.15 + TC ). u. Kelvin, units = u ) / water. Molarmass ( units = u ).
Print ( 'H2O =%.2f M (at%d °C)'% ( tounitless ( concentrationH2O, u. Molar ), TC )). H2O = 55.46 M ( at 15 ° C ) H2O = 55.35 M ( at 25 ° C ) H2O = 55.18 M ( at 35 ° C ).
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