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Dear Yury A. Mishin,
I am sorry to bother you. I am a PhD student in Peking University of China. At present, I am using I2VIS code to conduct a research about the fate of subducted continental curst…
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The only thing still keeping from using this code is the implementation of surface complexation as is for example available in Visual Minteq, Phreeqc and ECOSAT. Are there any plans to add this? Or ar…
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Hi Allan Leal,
the Autodiff tool is very cool!
I looked into your code and stumbled into the following problem when i wanted to insert Autodiff in my code
When i try to differentiate a member fun…
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Hi,
I have a tdb thats implementated an associates model but I think that pycalphad is incorrectly reading the associates.
I have attached the phase diagram generated from pycalphad and PANDAT f…
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**Submitting author:** @ppalmes (Paulito Palmes)
**Repository:** https://github.com/IBM/AutoMLPipeline.jl
**Branch with paper.md** (empty if default branch):
**Version:** v0.4.1
**Editor:**
**Revie…
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Hey,
I have been playing around with the tutorial [notebook](https://mybinder.org/v2/gh/OpenFreeEnergy/ExampleNotebooks/HEAD?labpath=openmm-rbfe%2FOpenFE_showcase_1_RBFE_of_T4lysozyme.ipynb) - but …
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Hi all! I know this has been discussed in previous issues (e.g. #11403), but I'm having a minimization problem similar to the issues raised in issue 11403 but with the trust-constr method. I have a no…
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When nlcg does not manage to find a descent direction, i.e.
WARNING: No descent direction found, nlcg didn't reach final tolerance
the aiida-qe relax workchain currently resubmits the workch…