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Disagreement between CPU and GPU DMC total energies was observed for a water molecule in periodic boundary conditions (8 A cubic cell, CASINO pseudopotentials, Titan at OLCF, QMCPACK 3.6.0). Issue or…
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**Submitting author:** @jabirali (Jabir Ali Ouassou)
**Repository:** https://github.com/jabirali/bodge/
**Branch with paper.md** (empty if default branch): paper
**Version:** v1.1.2
**Editor:** @phibe…
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Hi,
I'm trying to build a system with an already existing membrane.
After loading the PDB file and creating the ForceField object I try to create the system, but I keep receiving the error: `Val…
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Parent Issue: #76
The list below are files that have been released in the past by BES. These files are largely similar to those previous releases but include changes that have not been explicitly …
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Has anyone looked into non-convergence of pressure solvers on level 0? They don’t converge with single-phase (`HypreLevelSolver`) and multiphase (`PETScLevelSolver`) flow solvers.
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Hello, CHGNet seems like one of the most extensive MLIP's, but from what I understand it is only applicable to isolated molecules? Is that correct, or can we also simulate bulk materials (like FCC alu…
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For this assignment, we'll use data stories from [The Hindu Data Point](https://www.thehindu.com/data/). Use what you have learned in Week 4 & Week 5 for doing this assignment.
Select a story that …
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Migrated from [rt.perl.org#132485](https://rt-archive.perl.org/perl5/Ticket/Display.html?id=132485) (status was 'open')
Searchable as RT132485$
p5pRT updated
3 weeks ago
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I've been testing version 3.0.1 and the new version 3.0.2 but both versions seem to do an initial poll but after a few minutes just stops. In the debug logs I see the initial poll request then nothing…
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I've been playing around with the package a bit for 2D flows and know I can prescribe constant valued Dirichlet boundary conditions on the x and y boundaries using an array of length 2 (for example [1…