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cd
rsync -a --exclude=*/__pycache__ /data/scratch/pysages . &> /dev/null
find pysages -type f \( -name "*.py" -name "*.sh" \) -exec sed -i "s|/data/scratch|$HOME|g" {} +

. pysages/modules.sh

python -m pip -q install ParmEd
python -m pip -q install netCDF4

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cd
rsync -a --exclude=*/__pycache__ /data/scratch/pysages-ase . &> /dev/null
find pysages-ase -type f \( -name *.py -name *.sh \) -exec sed -i "s|/data/scratch|$HOME|g" {} +

module purge
module load cuda

source $HOME/pysages-ase/bin/activate

alias python="python3"

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using LinearAlgebra
using CUDA, StaticArrays, Zygote

dihedral_angle(p₁, p₂, p₃, p₄) = dihedral_angle(p₂ - p₁, p₃ - p₂, p₄ - p₃)

@inline function dihedral_angle(a, b, c)
    p = a × b
    q = b × c
    return atan((p × q) ⋅ b, (p ⋅ q) * norm(b))
end

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from jaxlib.xla_extension import DeviceArray as JaxArray
from jax.tree_util import register_pytree_node
from plum import dispatch, parametric
from typing import Tuple

import jax.numpy as jnp


def register_pytree_parametric(cls):
    register_pytree_node(

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# Esta opción es suficiente para pasar el ejercicio,
# pero abajo hay una opción aún más rápida

function remove_in_each_row_no_vcat(img, column_numbers)
	@assert size(img, 1) == length(column_numbers) # same as the number of rows
	m, n = size(img)
	local img′ = similar(img, m, n-1) # create a similar image with one less column

	for (i, j) in enumerate(column_numbers)
		# EDIT THE FOLLOWING LINE and split it into two lines

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     :-) GROMACS - ssages, VERSION 5.1.3-dev-20160713-01db2c5752-dirty (-:

                            GROMACS is written by:
     Emile Apol      Rossen Apostolov  Herman J.C. Berendsen    Par Bjelkmar   
 Aldert van Buuren   Rudi van Drunen     Anton Feenstra   Sebastian Fritsch 
  Gerrit Groenhof   Christoph Junghans   Anca Hamuraru    Vincent Hindriksen
 Dimitrios Karkoulis    Peter Kasson        Jiri Kraus      Carsten Kutzner  
    Per Larsson      Justin A. Lemkul   Magnus Lundborg   Pieter Meulenhoff 
   Erik Marklund      Teemu Murtola       Szilard Pall       Sander Pronk   
   Roland Schulz     Alexey Shvetsov     Michael Shirts     Alfons Sijbers  

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#!/bin/sh
# This configuration file was taken from <https://github.com/JuliaParallel/MPI.jl>

set -e
set -x

MPI_IMPL="$1"
os=`uname`
OMPIVER=4.0.3
MPICHVER=3.3.2

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# This example work for strings but can be easily adapted to other streams of data
function compress(str::String, hdict)
    nbits = sum(c -> hdict[c][2], str)
    bv = falses(nbits)
    n = 0
    for c in str
        code, i = hdict[c]  # code and number of bits
        d = div(n, 64) + 1  # current storage chunk
        r = 64 * d - n  # number of bits available in the current chunk
        u = (i < r) ? (code << (r - i)) : (code >> (i - r))

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function unique_recursive(itr)
    T = Base._default_eltype(typeof(itr))
    out = Vector{T}()
    seen = Set{T}()
    i = start(itr)
    if done(itr, i)
        return out
    end
    x, i = next(itr, i)
    if !isleaftype(T)

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