Rachel Kurchin
Rachel Kurchin
Julia version: 1.5.2 PyCall version: 1.92.2 Conda version: 1.5.1 Setup ``` ENV["PYTHON"]="" ]add Conda Conda.add("numpy") ]add PyCall ]build PyCall ``` Check some variables: ``` julia> PyCall.conda true julia> PyCall.current_python() "/home/rkurchin/.julia/conda/3/bin/python"...
Without any changes to my repo (or the SSH keys/settings) in the past month, CompatHelper has started erroring 7 days ago with a bunch of copies of: ``` Cloning into...
Thank you so much for this project! It's been so useful in helping me build my mental model for git, etc. and I use it basically all the time when...
👋 Hi there! As you may be aware, some of us over at [JuliaMolSim](https://juliamolsim.github.io/) have been developing [AtomsBase](https://github.com/JuliaMolSim/AtomsBase.jl), an interface package for specifying atomic geometries. I think Fermi.jl would be...
👋 Hi there! As you may be aware, some of us over at [JuliaMolSim](https://juliamolsim.github.io) have been developing [AtomsBase](https://github.com/JuliaMolSim/AtomsBase.jl), an interface package for specifying atomic geometries. This package seems like a...
I'd like to take a crack at implementing support for sampling from BEEF ensembles (assuming you'd accept the PR 😉 ) – should be pretty simple, see e.g. [here](https://github.com/rosswhitfield/ase/blob/master/ase/dft/bee.py). Before...
From Zoom discussion today, it came up that having a function to return a subsystem would be useful. Currently, indexing/iteration operates at the level of atoms (or `AtomView` objects), and...
(potentially related to https://github.com/JuliaMolSim/AtomsBase.jl/issues/83) If I just copy/paste this code from `test/interface.jl` into the REPL: ```julia box = [[1, 0, 0], [0, 1, 0], [0, 0, 1]]u"m" bcs = [Periodic(),...
This has come up a couple of times now. Examples could be: * a charge associated with every atom (atom-wise property, scalar) * a dipole moment associated with a system...
I found myself wanting to be able to construct a `FastSystem` without needing to explicitly build the lists of atomic data when they could be inferred, so I added a...