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Hi, I am trying to implement the Laplace equation in 2D as follows:
d2f/dx2 + d2f/dy2 = 0,
with Dirichlet boundary conditions:
f(x,1.0) = -1.0,
f(0.0,y) = f(1.0,y) = f(x,0.0) = 0.0.
Using the …
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## Rationale
Mesh attributes should be the same during a normal run or during recovery. It appears that a few of them may not be based on a new PR exercising these methods.
## Description
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**Describe the bug**
A Diffusion Monte Carlo calculation using the batched (real build CPU) version of QMCPACK 3.16.0 on ALCF's Polaris resulted in nearly periodic dips in the DMC energy trace which …
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Hi all, I create this issue for discussing a few technical details about the implementation pertaining to the Cumulative Migration Method (CMM) for computing diffusion coefficients & transport cross s…
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Something that is missing from the current lattice definitions like square/grid, triangular, and hexagonal is the concept of orienting those lattices in different ways, for example rotating them by a …
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If I had $1 for every time I've had to explain why molecules appear "outside the box" on visualization, I'd be quite wealthy. In a subsequent revision we should add a discussion of this to the section…
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Attached is the input script for a Gaussian beam transport in free space using RZ PSATD. The code cannot run with accuracy better than the following.
driver.initialize_self_fields = 1
driver.self_…
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Would be via [`get_all_neighbors(...)`](https://pymatgen.org/pymatgen.core.structure.html?highlight=structure#pymatgen.core.structure.IStructure.get_all_neighbors) or probably preferably [`get_si…
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given a structure (cif format)
```
data_image0
_chemical_formula_structural W3O9W3O9
_chemical_formula_sum "W6 O18"
_cell_length_a 3.899
_cell_length_b 7.298
_c…
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@jipolanco is there a way to use matched start and end slopes? This is useful for interpolating curves that should be deemed closed.
For instance, in this example the left might be a circle sample…