1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
125
126
127
128
129
130
131
132
133
134
135
136
137
138
139
140
141
142
143
144
145
146
147
148
149
150
151
152
153
154
155
156
157
158
|
redox_doc_test.json
setup.py
dev_scripts/generate_enums.py
emmet/core/__init__.py
emmet/core/_general_store.py
emmet/core/_messages.py
emmet/core/_user_settings.py
emmet/core/absorption.py
emmet/core/alloys.py
emmet/core/base.py
emmet/core/bonds.py
emmet/core/charge_density.py
emmet/core/chemenv.py
emmet/core/common.py
emmet/core/corrected_entries.py
emmet/core/defect.py
emmet/core/dois.py
emmet/core/elasticity.py
emmet/core/elasticity_legacy.py
emmet/core/electrode.py
emmet/core/electronic_structure.py
emmet/core/eos.py
emmet/core/fermi.py
emmet/core/find_structure.py
emmet/core/formula_autocomplete.py
emmet/core/grain_boundary.py
emmet/core/magnetism.py
emmet/core/material.py
emmet/core/material_property.py
emmet/core/math.py
emmet/core/ml.py
emmet/core/molecules_jcesr.py
emmet/core/mpcomplete.py
emmet/core/mpid.py
emmet/core/optimade.py
emmet/core/oxidation_states.py
emmet/core/phonon.py
emmet/core/polar.py
emmet/core/provenance.py
emmet/core/qc_tasks.py
emmet/core/robocrys.py
emmet/core/settings.py
emmet/core/similarity.py
emmet/core/spectrum.py
emmet/core/structure.py
emmet/core/structure_group.py
emmet/core/stubs.py
emmet/core/substrates.py
emmet/core/summary.py
emmet/core/surface_properties.py
emmet/core/symmetry.py
emmet/core/task.py
emmet/core/tasks.py
emmet/core/thermo.py
emmet/core/utils.py
emmet/core/xas.py
emmet/core/xrd.py
emmet/core/feff/__init__.py
emmet/core/feff/task.py
emmet/core/mobility/migrationgraph.py
emmet/core/molecules/__init__.py
emmet/core/molecules/atomic.py
emmet/core/molecules/bonds.py
emmet/core/molecules/metal_binding.py
emmet/core/molecules/molecule_property.py
emmet/core/molecules/orbitals.py
emmet/core/molecules/redox.py
emmet/core/molecules/summary.py
emmet/core/molecules/thermo.py
emmet/core/molecules/vibration.py
emmet/core/openff/__init__.py
emmet/core/openff/benchmarking.py
emmet/core/openff/solvation.py
emmet/core/openff/tasks.py
emmet/core/openmm/__init__.py
emmet/core/openmm/calculations.py
emmet/core/openmm/tasks.py
emmet/core/qchem/__init__.py
emmet/core/qchem/calculation.py
emmet/core/qchem/molecule.py
emmet/core/qchem/task.py
emmet/core/qchem/calc_types/__init__.py
emmet/core/qchem/calc_types/calc_types.py
emmet/core/qchem/calc_types/calc_types.yaml
emmet/core/qchem/calc_types/em_utils.py
emmet/core/qchem/calc_types/enums.py
emmet/core/qchem/calc_types/utils.py
emmet/core/synthesis/__init__.py
emmet/core/synthesis/core.py
emmet/core/synthesis/materials.py
emmet/core/synthesis/operations.py
emmet/core/synthesis/reaction.py
emmet/core/vasp/__init__.py
emmet/core/vasp/calculation.py
emmet/core/vasp/material.py
emmet/core/vasp/task_valid.py
emmet/core/vasp/validation.py
emmet/core/vasp/calc_types/__init__.py
emmet/core/vasp/calc_types/calc_types.yaml
emmet/core/vasp/calc_types/enums.py
emmet/core/vasp/calc_types/utils.py
emmet_core.egg-info/PKG-INFO
emmet_core.egg-info/SOURCES.txt
emmet_core.egg-info/dependency_links.txt
emmet_core.egg-info/not-zip-safe
emmet_core.egg-info/requires.txt
emmet_core.egg-info/top_level.txt
requirements/deployment.txt
requirements/ubuntu-latest_py3.10.txt
requirements/ubuntu-latest_py3.10_extras.txt
requirements/ubuntu-latest_py3.11.txt
requirements/ubuntu-latest_py3.11_extras.txt
tests/__init__.py
tests/conftest.py
tests/conftest_qchem.py
tests/test_absorption.py
tests/test_calculation.py
tests/test_chemenv.py
tests/test_defects.py
tests/test_elasticity.py
tests/test_electrodes.py
tests/test_electronic_structure.py
tests/test_magnetism.py
tests/test_ml.py
tests/test_molecule_metadata.py
tests/test_mpid.py
tests/test_optimade.py
tests/test_oxidation_states.py
tests/test_polar.py
tests/test_provenance.py
tests/test_qc_task.py
tests/test_robocrys.py
tests/test_settings.py
tests/test_structure_group.py
tests/test_structure_metadata.py
tests/test_task.py
tests/test_thermo.py
tests/test_utils.py
tests/test_xrd.py
tests/mobility/test_migrationgraph.py
tests/molecules/__init__.py
tests/molecules/test_atomic.py
tests/molecules/test_bonds.py
tests/molecules/test_metal_binding.py
tests/molecules/test_mol_thermo.py
tests/molecules/test_orbitals.py
tests/molecules/test_redox.py
tests/molecules/test_summary.py
tests/molecules/test_vibration.py
tests/openmm_md/__init__.py
tests/openmm_md/test_tasks.py
tests/qchem/__init__.py
tests/qchem/test_calc_types.py
tests/qchem/test_molecules.py
tests/qchem/test_qchem.py
tests/vasp/test_calc_types.py
tests/vasp/test_materials.py
tests/vasp/test_vasp.py
|
