def test_parse_1(self):
path = os.path.join(os.path.dirname(os.path.realpath(__file__)),"parsers/cases/openmx.output.0.testcase/output")
p2 = os.path.join(os.path.dirname(os.path.realpath(__file__)),"parsers/cases/openmx.output.0.testcase/input")
with open(p2, 'r') as f:
c = parse(f, "unit-cell")
with open(path,'r') as f:
c1 = openmx.output(f.read()).unitCells(c)
c2 = parse(f,"unit-cell")
for i,j in zip(c1,c2):
assert i==j
def test_parse_1(self):
path = os.path.join(os.path.dirname(os.path.realpath(__file__)),
"parsers/cases/openmx.output.0.testcase/output")
p2 = os.path.join(os.path.dirname(os.path.realpath(__file__)), "parsers/cases/openmx.output.0.testcase/input")
with open(p2, 'r') as f:
c = parse(f, "unit-cell")
with open(path, 'r') as f:
c1 = openmx.output(f.read()).cells(c)
c2 = parse(f, "unit-cell")
for i, j in zip(c1, c2):
assert i == j
def test_parse_0(self):
path = os.path.join(os.path.dirname(os.path.realpath(__file__)), "parsers/cases/qe.output.0.testcase")
with open(path, 'r') as f:
c1 = qe.output(f.read()).cells()
c2 = parse(f, "unit-cell")
for i, j in zip(c1, c2):
assert i == j
def test_parse_0(self):
path = os.path.join(os.path.dirname(os.path.realpath(__file__)),"parsers/cases/qe.output.0.testcase")
with open(path,'r') as f:
c1 = qe.output(f.read()).unitCells()
c2 = parse(f,"unit-cell")
for i,j in zip(c1,c2):
assert i==j
from dfttools.simple import parse
from dfttools import presentation
from matplotlib import pyplot
with open("plot.py.data",'r') as f:
# Retrieve the last band structure from the file
bands = parse(f, "band-structure")[-1]
# Convert to a grid
grid = bands.as_grid()
# Plot both
presentation.matplotlib_bands_density(bands, pyplot.gca(), 200, energy_range = (-2, 2), label = "bands")
presentation.matplotlib_bands_density(grid, pyplot.gca(), 200, energy_range = (-2, 2), label = "grid")
pyplot.legend()
pyplot.show()
def test_parse_failed_1(self):
with open(self.__file_truncated_structure__, 'r') as f:
parse(f, 'unit-cell')
with open(self.file_truncated_structure, 'r') as f:
with self.assertRaises(ParseError):
parse(f, 'unit-cell')
def test_parse_failed_0(self):
with open(self.file_no_band_structure, 'r') as f:
with self.assertRaises(ParseError):
parse(f, 'band-structure')
with self.assertRaises(ParseError):
parse(f, 'some-non-existing-data')
from dfttools.simple import parse
from dfttools import presentation
from matplotlib import pyplot
with open("plot.py.data", 'r') as f:
# Retrieve the last band structure from the file
bands = parse(f, "band-structure")
# Convert to a grid
grid = bands.as_grid()
# Plot both
presentation.matplotlib_bands_density(bands,
pyplot.gca(),
200,
energy_range=(-2, 2),
label="bands")
presentation.matplotlib_bands_density(grid,
pyplot.gca(),
200,
energy_range=(-2, 2),
label="grid")
pyplot.legend()
pyplot.show()
from dfttools.presentation import svgwrite_unit_cell
from dfttools.simple import parse
# Parse
with open("plot.py.data", "r") as f:
cell = parse(f, "unit-cell")
# Draw
svgwrite_unit_cell(cell, 'output.svg', size = (440,360), camera = (1,0,0))
