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from mbd import mbd
from pymbd import get_free_atom_data
import numpy as np
import os
import sys
from contextlib import contextmanager
def get_epsilon_M_for_q(species, xyz, lattice, hirsh, q_dir, scale):
assert np.abs(np.linalg.norm(q_dir)-1) < 1e-10
#!/usr/bin/env python3
from argparse import ArgumentParser
from pathlib import Path
from datetime import datetime, timedelta
import subprocess
from math import log10, sqrt
def prune(seq, key, dist):
pruned = []
#!/usr/bin/env python3
import sys
import subprocess as sp
from pathlib import Path
from argparse import ArgumentParser
from configparser import ConfigParser
def ssh(host, cmd):
return sp.check_output(['ssh', host, cmd]).strip().decode()
@jhrmnn
jhrmnn / # scalapack - 2018-07-26_10-54-24.txt
Created July 26, 2018 09:01
scalapack on macOS 10.13.5 - Homebrew build logs
Homebrew build logs for scalapack on macOS 10.13.5
Build date: 2018-07-26 10:54:24
@jhrmnn
jhrmnn / test.F90
Last active August 27, 2018 13:30
Real/complex polymorphism with a vanilla Fortran compiler
#ifndef INCLUDED
module mymod
implicit none
interface add_one
module procedure add_one_real
module procedure add_one_complex
end interface

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