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Many nanostructures will have boundaries that do not have an affixed metal contact. In fact, that should be the default. A particle that hits one of these boundaries needs to reflect off the boundary.…
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Many tests have been added, but there still remain many features that need to have tests added. The list below is meant to capture all features that do not yet have a test, or known breakages that do…
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## Is your feature request related to a problem? ##
Yes. I'd like easy-to-use and robust module to calculate the change in interaction energy due to polarization. Our open-access article describing…
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Currently, the `StructureData` is completely defined as a list of properties (as explained [here](https://github.com/mikibonacci/aiida-atomistic/blob/main/docs/docs/source/user_guide.md#properties)):
…
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I want to calculate forces aka gradients of total energy with respect to nuclear coordinates in periodic boundary conditions. Can I do this with pyscf?
It should be possible to do this (feynman-hel…
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### Use case
Refactor the wrf model_mod to make it easier/possible to:
* add state variables
* swap between wrf v3 and v4
* not assume the structure of the state variable in model_mod.
### …
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1. The one dimensional problem is easy to solve the matrix system Au=f by A.solve(f), however, the high dimensional problems quite different. Does it exist an easy method to solve the high dimensiona…
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```julia
using ClimaCore
FT = Float64
zmin = FT(1.0)
zmax = FT(2.0)
xlim = FT.((0.0, 10.0))
ylim = FT.((0.0, 1.0))
zlim = FT.((zmin, zmax))
nelements = (1, 1, 5)
npolynomial = 3
domain_x =…
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The following program:
```cpp
#include
#include
#include
#include
#include
#include
#include
#include
using namespace dealii;
int
main()
{
const unsigned int dim …
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I am facing problem with output of the Rayleigh-Taylor problem.
C++ Code
```cpp
//! \file rt.cpp
//! \brief Rayleigh Taylor problem generator
//! Problem domain should be -.05 < x < .05; -.05…