test_basic_plot.py at 3d10955 ⋅ MobleyLab/quanformer

"""
test_basic_plot.py
"""
import sys
import os
import pytest
import shutil

# define location of input files for testing
mydir = os.path.dirname(os.path.abspath(__file__))

# import functions to aid testing
sys.path.append(os.path.join(os.path.dirname(__file__), 'helpers'))
from helper import *

from quanformer.basic_plot import *

import matplotlib as mpl
mpl.use("Agg")  # for Mac OS X error of NSInvalidArgumentException on Travis CI

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


def test_basic_plot():
    basic_plot(os.path.join(mydir, 'data_tests', 'survey_confs', 'divrefine-220.sdf'),
        tag='QM Psi4 Final Opt. Energy (Har) b3lyp-d3mbj/def2-tzvp',
        style='line',
        take_relative=True,
        har_to_kcal=True)
    os.remove('output_0.png')
    os.remove('output_1.png')

def test_combine_files_plot():
    os.chdir(mydir)
    combine_files_plot(os.path.join(mydir, 'data_tests', 'survey_confs', 'stitch_ene.in'),
        molname='Div_6',
        verbose=True,
        take_relative=True,
        har_to_kcal=True)
    os.remove('combined.dat')
    os.remove('combined.png')


# test manually without pytest
if 0:
    sys.path.insert(0, '/home/limvt/Documents/quanformer/quanformer')
    from basic_plot import *
    test_basic_plot()

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1		"""
2		test_basic_plot.py
3		"""
4	0	import sys
5	0	import os
6	0	import pytest
7	0	import shutil
8
9		# define location of input files for testing
10	0	mydir = os.path.dirname(os.path.abspath(__file__))
11
12		# import functions to aid testing
13	0	sys.path.append(os.path.join(os.path.dirname(__file__), 'helpers'))
14	0	from helper import *
15
16	0	from quanformer.basic_plot import *
17
18	0	import matplotlib as mpl
19	0	mpl.use("Agg") # for Mac OS X error of NSInvalidArgumentException on Travis CI
20
21		# -----------------------
22
23
24	0	def test_basic_plot():
25	0	basic_plot(os.path.join(mydir, 'data_tests', 'survey_confs', 'divrefine-220.sdf'),
26		tag='QM Psi4 Final Opt. Energy (Har) b3lyp-d3mbj/def2-tzvp',
27		style='line',
28		take_relative=True,
29		har_to_kcal=True)
30	0	os.remove('output_0.png')
31	0	os.remove('output_1.png')
32
33	0	def test_combine_files_plot():
34	0	os.chdir(mydir)
35	0	combine_files_plot(os.path.join(mydir, 'data_tests', 'survey_confs', 'stitch_ene.in'),
36		molname='Div_6',
37		verbose=True,
38		take_relative=True,
39		har_to_kcal=True)
40	0	os.remove('combined.dat')
41	0	os.remove('combined.png')
42
43
44		# test manually without pytest
45	0	if 0:
46		sys.path.insert(0, '/home/limvt/Documents/quanformer/quanformer')
47		from basic_plot import *
48		test_basic_plot()