-
Use alchemy to give the initial density for an orbital-free DFT run. Application: solvent mixtures. Observable: g(r).
-
**Abstract**
Enable users to specify an electron as part of a phase, which may be produced/consumed by reactions, but which is not considered on par with other chemical species.
**Motivation**
…
-
Is there any way to print out any measure of the local magnetic moment for each atom at the final SCF converged density?
-
Hello, I am new to pySCF. I want to create density matrices from creation and annihilation operators. However, the code is not giving the meaningful results.
import numpy
from pyscf import gto, s…
-
Teravoxel volume electron microscopy data sets from neural tissue can now be acquired in weeks, but data analysis requires years of manual labor. We developed the SyConn framework, which uses deep con…
-
https://github.com/Annanilsson-code/ProjectAppliedMolBiophys/blob/3bf04679fd0c8addfd7d75f7627056039850c2c1/cc_calculation_prot.py#L13
When aligning 4o01.pdb and 4o0p.pdb and applying an electron de…
-
**Describe the bug**
When calling the `store_transport_to_hdf` function in `tardis.io.model_reader`, TARDIS attempts to access a non-existent attribute
```
File "/home/149/ub0692/miniconda3/env…
-
There should be an easy-to-use functionality to get molecular grids from atomic grids, as well as an overall wrapper to take atomic positions and types and construct atomic grids directly, then molecu…
-
The edges of the GPU parallelization are clearly visible on the field and phasespace openPMD dumps here:
[gpuedge.pdf](https://github.com/ComputationalRadiationPhysics/picongpu/files/7474131/gpuedge.…
-
I'm trying to analyze a CatPhan 604 scan acquired on a Siemens CT scanner using their direct density (DD) algorithm. The standard (non-DD) scan works, but the direct density fails to find the HU linea…