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# coding: utf-8
import sys
from scipy.io import FortranFile, FortranEOFError, FortranFormattingError

from ase.units import Bohr
from ase.io import read
from ase.io.trajectory import Trajectory

if len(sys.argv) == 1:
    print('Usage: MD_to_traj.py PREFIX')

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#======================================================================

# CRYSTAL DATA

#----------------------------------------------------------------------

data_VESTA_phase_1


_chemical_name_common                  'co0.247 ga mn ni1.753'

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Results and discussion

In a recent manuscript that I wrote I've been asked to separate my "Results and Discussion" section into "Results" and "Discussion".

I obviously liked my original flow so I decided to quickly check how other autors are doing.

I used recent paper in my field (magnetism) downloading all the recent higlights section of PRM and PRB. It turns out that a self standing 'discussion' is getting less common.

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name: kwant-latest
channels:
    - conda-forge
dependencies:
    - python=3.6
    - pip
    - kwant
    # required dependencies
    - numpy
    - scipy

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# Requires ASE and QE Tools from AiiDA teem
from qe_tools import PwInputFile
from ase.calculators.calculator import Calculator, all_changes
from ase import Atoms
import numpy as np
import sys, os, re

class dummy_calc(Calculator):
    """This is used to trick ase and write whatever I want as forces,
    in such a way that it can be seen in most output formats

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H: H.$fct-*_psl.1.0.0
He: He.$fct-*_psl.1.0.0
Li: Li.$fct-sl-*_psl.1.0.0
Be: Be.$fct-sl-*_psl.1.0.0
B: B.$fct-n-*_psl.1.0.0
C: C.$fct-n-*_psl.1.0.0
N: N.$fct-n-*_psl.1.0.0
O: O.$fct-n-*_psl.1.0.0
F: F.$fct-n-*_psl.1.0.0
Ne: Ne.$fct-n-*_psl.1.0.0

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def pymatgen_to_aiida(pymatgen_structure, StructureData):

    # analyze magnetism
    magnetic_structure = CollinearMagneticStructureAnalyzer(pymatgen_structure, make_primitive=False)

    has_spin = 0
    if magnetic_structure.is_magnetic:
        if magnetic_structure.is_collinear:
            has_spin=2
        else:

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