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WIP: Chemical potential conditions support #200
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…ors in calculate and equilibrium
…nly compile when called
…traint functions to solver. Still many broken tests
…plier calculation in IPOPT
… with introduction of N=1
… now that it can vary significantly
…e included in the problem
…ms machine-dependent)
…IN_SITE_FRACTION change
…iving force calculation
…over correct behavior
…nding NP support in a future PR
…ocklund's review
Thank you for the review. The quality of the code has been significantly improved.
In addition to another round of review in light of these revisions, I'd also like your concurrence explicitly on the proposed temporary While making changes to the solver to improve convergence, I found that the results of this test became unreliable and platform-dependent, requiring minute changes in the calculation temperature to resolve. I now believe that this test working at all was a bug, and for the given set of conditions |
I think we have discussed this offline in the past and that freeing up another condition (T in this case) is the correct approach. |
This PR adds a new, flexible constraint system via JIT-compiled functions. This new flexibility is used to add support for chemical potentials as conditions in an equilibrium calculation.