MolSSI / QCFractal

@@ -50,14 +50,12 @@
Loading
50 50
        "minimum energy is -9.9 , then a new task starting with energy -9.8 will be skipped.",
51 51
    )
52 52
    additional_keywords: Dict[str, Any] = Field(
53 -
        {},
54 -
        description="Additional keywords to add to the torsiondrive's optimization runs"
53 +
        {}, description="Additional keywords to add to the torsiondrive's optimization runs"
55 54
    )
56 55
57 56
    def __init__(self, **kwargs):
58 57
        super().__init__(**recursive_normalizer(kwargs))
59 58
60 -
61 59
    def dict(self, *args, **kwargs):
62 60
        ret = super().dict(*args, **kwargs)
63 61
@@ -68,7 +66,6 @@
Loading
68 66
        return ret
69 67
70 68
71 -
72 69
_td_constr = constr(strip_whitespace=True, regex="torsiondrive")
73 70
_qcfractal_constr = constr(strip_whitespace=True, regex="qcfractal")
74 71

@@ -116,7 +116,7 @@
Loading
116 116
117 117
        # allows for injection of e.g. additional constraints for
118 118
        # optimizations created by torsiondrive service
119 -
        opt_template["meta"]['keywords'].update(service_input.keywords.additional_keywords)
119 +
        opt_template["meta"]["keywords"].update(service_input.keywords.additional_keywords)
120 120
121 121
        meta["optimization_template"] = json.dumps(opt_template)
122 122

@@ -135,7 +135,7 @@
Loading
135 135
            dihedral_ranges=dihedral_ranges,
136 136
            energy_decrease_thresh=energy_decrease_thresh,
137 137
            energy_upper_limit=energy_upper_limit,
138 -
            additional_keywords=additional_keywords
138 +
            additional_keywords=additional_keywords,
139 139
        )
140 140
141 141
        entry = TDEntry(name=name, initial_molecules=molecule_ids, td_keywords=td_keywords, attributes=attributes)
Files Coverage
qcfractal 77.16%
Project Totals (70 files) 77.16%
1
coverage:
2
  ignore:
3
    - */tests/*
4
    - qcfractal/dashboard/* # early state
5
    - qcfractal/alembic/* # difficult to test
6
    - qcfractal/_version.py
7
    - setup.py
8
  status:
9
    patch: false
10
    project:
11
      default:
12
        threshold: 80%
13
comment:
14
  layout: "header"
15
  require_changes: false
16
  branches: null
17
  behavior: once
18
  flags: null
19
  paths: null
Sunburst
The inner-most circle is the entire project, moving away from the center are folders then, finally, a single file. The size and color of each slice is representing the number of statements and the coverage, respectively.
Icicle
The top section represents the entire project. Proceeding with folders and finally individual files. The size and color of each slice is representing the number of statements and the coverage, respectively.
Grid
Each block represents a single file in the project. The size and color of each block is represented by the number of statements and the coverage, respectively.
Loading