Commit ⋅ MobleyLab/quanformer

Showing 3 of 3 files from the diff.

95.12% 50.00% ø

quanformer/basic_plot.py changed.

86.86% ø -0.04%

quanformer/survey_confs.py changed.

91.25% ø -0.11%

quanformer/filter_confs.py changed.

@@ -55,8 +55,8 @@


        # exclude conformers for which job did not finish (nan)
        nanIndices = np.argwhere(np.isnan(data_array))
        for i in reversed(nanIndices):  # loop in reverse to delete correctly
            data_array = np.delete(data_array, i)
        for j in reversed(nanIndices):  # loop in reverse to delete correctly
            data_array = np.delete(data_array, j)

        if take_relative:
            data_array = data_array - np.amin(data_array)

@@ -14,9 +14,7 @@

import numpy as np
import operator as o
from scipy import stats

import matplotlib.pyplot as plt
import matplotlib.cm as cm

import quanformer.proc_tags as pt
import quanformer.reader as reader

@@ -15,7 +15,6 @@



import os
import warnings

import openeye.oechem as oechem
import quanformer.reader as reader

Files		•	•	•	Coverage
quanformer	1,913	991	0	922	51.80%
Project Totals (24 files)	1,913	991	0	922	51.80%

TRAVIS_OS_NAME=osx

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TRAVIS_PYTHON_VERSION=3.6
TRAVIS_OS_NAME=linux

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TRAVIS_OS_NAME=osx

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TRAVIS_PYTHON_VERSION=3.6
TRAVIS_OS_NAME=linux

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# Codecov configuration to make it a bit less noisy
coverage:
  status:
    patch: false
    project:
      default:
        threshold: 50%
comment:
  layout: "header"
  require_changes: false
  branches: null
  behavior: default
  flags: null
  paths: null
ignore:
  - "quanformer/match_plot.py"

  - "quanformer/quan2modsem.py"
  - "quanformer/match_minima.py"
  - "quanformer/opt_vs_spe.py"

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55	55
56	56		# exclude conformers for which job did not finish (nan)
57	57		nanIndices = np.argwhere(np.isnan(data_array))
58		-	for i in reversed(nanIndices): # loop in reverse to delete correctly
59		-	data_array = np.delete(data_array, i)
	58	+	for j in reversed(nanIndices): # loop in reverse to delete correctly
	59	+	data_array = np.delete(data_array, j)
60	60
61	61		if take_relative:
62	62		data_array = data_array - np.amin(data_array)

15	15
16	16
17	17		import os
18		-	import warnings
19	18
20	19		import openeye.oechem as oechem
21	20		import quanformer.reader as reader

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14	14		import numpy as np
15	15		import operator as o
16	16		from scipy import stats
17		-
18	17		import matplotlib.pyplot as plt
19		-	import matplotlib.cm as cm
20	18
21	19		import quanformer.proc_tags as pt
22	20		import quanformer.reader as reader

1	# Codecov configuration to make it a bit less noisy
2	coverage:
3	status:
4	patch: false
5	project:
6	default:
7	threshold: 50%
8	comment:
9	layout: "header"
10	require_changes: false
11	branches: null
12	behavior: default
13	flags: null
14	paths: null
15	ignore:
16	- "quanformer/match_plot.py"
17
18	- "quanformer/quan2modsem.py"
19	- "quanformer/match_minima.py"
20	- "quanformer/opt_vs_spe.py"