About this blog Here I will post notes about coding, machine learning, and other stuff that might be useful in a dayly work routine or research. For example, ASE is an amazing python package to wo...

Install OpenMPI First, install OpenMPI following directions here cd openmpi* ./configure make all install OpenMPI creates the following files on /usr/local/bin . Check it is in your PATH ❯ ll mpi...

Attempts to use NS calculator Nested sampling package brings its own calculator (modified from LAMMPS calculator). The way I was using is ilustrated in the following code: from ase import Atom, A...

--trace error When trying to run bundle exec jekyll s, the following error might arise $ bundle exec jekyll s ... ------------------------------------------------ Jekyll...