ptc-cmc / pore-builder Goto Github PK
View Code? Open in Web Editor NEWmBuild recipe for building slit-pores.
License: MIT License
mBuild recipe for building slit-pores.
License: MIT License
Just to look cool. Travis for starters
Trivial addition but I think would be a nice touch.
Going to have to get rid of a few misc. files in the repo:
The porebuilder functions do not seem to work now in the new versions of mBuild. This is likely due to the .periodicity attribute being depreciated, which is utilized to conduct box rescaling here.
The carbon atoms should be centered inside the box, particularly in the direction normal to the pore surface. The current implementation works for fixed N
simulations, but will cause problems particularly for MC simulations with insertion/ deletion moves.
Initial score from #30 is decent but it should be pretty easy to improve the code coverage.
It might be a good idea to change the combination of solvents to be something more physical. Also maybe add more than one of each.
https://github.com/rmatsum836/Pore-Builder/blob/master/porebuilder/porebuilder.py#L45
We kinda assumed people would only build graphitic pores; it would be useful to be able to build surfaces out of other materials (different atoms and compounds). @ftiet is working on a fix in the droplet builder repo, although it adds an argument.
CI on Azure currently not working, likely due to: https://devblogs.microsoft.com/devops/change-in-azure-pipelines-grant-for-public-projects/.
A ticket has been submitted. Need to double check project one ticket has been resolved.
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