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Apparently, it may be faster to:
1. Fix all atoms except the adsorbate, and then fix the X and Y position of the adsorbate. Then allow it to relax in the Z direction.
2. Do the rest of the relaxatio…
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Is it possible to run relaxation of calculated models without going through the whole calculation? That is, if I run calculation with the "--models_to_relax=none" option first, and later when I want t…
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## Expected Behavior
I am unable to use --amber to relax models.
## Current Behavior
First model will fold but crash immediately when the relaxation step begins.
## Steps to Reproduce (for bug…
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This will involve a change in how we do partitioning. For abs functions, we should only partition at 0, and do no more partitioning
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1. If I understand the algorithm correctly, since we need to do relaxation n-1 times shouldn't the loop run from i=0; i
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Since we're fairly restrictive regarding the compatible Python version (>=3.10), the required package versions should be as lenient as possible. This is especially important since users should be able…
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When I use exact same RHS and Matrix, amgcl gives same result of course, but if I use floating point solver, I get NaN result some time even if I use exact same data. This problem is not happen on dou…
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Currently, even if `.option norvc` is in effect, the assembler still generates relaxable instructions and `R_RISCV_RELAX` relocations, which may end up getting turned into compressed instructions by t…
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The name of fitting function is not consistent.
For example:
`dnp.relaxation.buildup_function ` is the function to fit enhancements vs. power curve
`dnp.relaxation.t1` is the function to fit …
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