pyEQL
pyEQL copied to clipboard
rkingsbury
Speciation calculations
Hi, You have indicated that speciation calculations are in development and are expected in V0.5. I can't see that addition and wonder when this might happen? This is highly desirable to use PyEQL for reverse osmosis modelling where I need to know the degree of saturation for the concentrate species.
@allanc1 yes, speciation calculations are my highest-priority feature, but also one of the most technically complex. Unfortunately I am the only developer working on pyEQL right now, and I have not been able to make it a priority in recent months. So, I can't promise a specific timeframe.
If you can offer any support in terms of code or resources on developing an algorithm for chemical equilibria (i.e. how to set up the equations for automated solution), either one would help this feature happen sooner.
On Wednesday, 14 March 2018 11:44:07 AM AEST Ryan S. Kingsbury wrote:
Ryan,
I'm afraid that I'm a mechanical rather than chemical engineer and find those Pitzer equations rather intimidating. I understand Cantera can do speciation calculations. Do you know if this is done in Python or C++?
@allanc1 yes, speciation calculations are my highest-priority feature, but also one of the most technically complex. Unfortunately I am the only developer working on pyEQL right now, and I have not been able to make it a priority in recent months. So, I can't promise a specific timeframe.
If you can offer any support in terms of code or resources on developing an algorithm for chemical equilibria (i.e. how to set up the equations for automated solution), either one would help this feature happen sooner.
Thanks @defencedog ; I had not seen this but looks highly relevant. Along similar lines, I've been exploring hooking into phreeqpython to use the USGS PHREEQC library to accomplish this
@rkingsbury You can make it a dependency, no need to reinvent the wheel. Thats the power of opensource The libraries you mentioned are heavily OS-specific & I don't like it especially bcz I am using python on ARM processors & its getting more & more popular
PLz take a lok instead at https://github.com/reaktoro/reaktoro & https://github.com/thermohub/thermofun
The latter fetches databases from cloud which are up to date
@rkingsbury You can make it a dependency, no need to reinvent the wheel. Thats the power of opensource
Yes exactly. My hope at the moment is to use pyEQL to define a well-specified interface / API for creating solutions and retrieving their properties, and let that API hook into multiple back-ends like these. Maybe some of these other packages already do something similar; I'll take a look.
The libraries you mentioned are heavily OS-specific & I don't like it especially bcz I am using python on ARM processors > & its getting more & more popular
PHREEQC is available on all platforms as far as I'm aware. What's motivating your need to use ARM processors? Is this an Apple M1 laptop?
PLz take a lok instead at https://github.com/reaktoro/reaktoro & https://github.com/thermohub/thermofun
The latter fetches databases from cloud which are up to date
Interesting, thanks for the links.
@rkingsbury SIr nothing is motivating me to use ARM, the thing that I can learn code produce some quality jupyter notebooks while being on Android Tab is a big plus. This is made possible via Termux
I mentioned Reaktoro (thermofun is its dependancy) bcz its is used by a popular opensource chemical simulator DWSIM as well thus has good support & user base
@rkingsbury SIr nothing is motivating me to use ARM, the thing that I can learn code produce some quality jupyter notebooks while being on Android Tab is a big plus. This is made possible via Termux
I mentioned Reaktoro (thermofun is its dependancy) bcz its is used by a popular opensource chemical simulator DWSIM as well thus has good support & user base
I see; thank you for clarifying. I would not have thought of Android as a python development environment but I'm glad to hear you're finding it useful for learning purposes.
@rkingsbury On android i have full python stack as a chemical engineer! For instance jupyter notebooks, coolprop, pyromat, fluids, thermo ...these libraries work really great