Implement DFT at fixed moles - #371
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Hi Dr. Rehner, Thanks for implementing this new feature. I'm highly interested in using it for my research on wetting phenomena. Do you have an estimate of when this functionality will be included in a stable release and become available via |
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Dear Yafan, |
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This was always possible in FeOs, however, this PR changes the solution algorithm for non-chemical potential constraints somewhat (convergence should be identical for all cases with fixed chemical potential) and adds an appropriate interface to use the feature from Python.
Example: Meta- and unstable adsorption in a slit pore by specifying the total amount of adsorbed molecules.
