| ase / _4 / __init__.py |
|
0 |
0 |
0 |
|
100.00% |
| ase / __init__.py |
|
6 |
0 |
0 |
|
100.00% |
| ase / __main__.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / atom.py |
|
126 |
7 |
0 |
|
94.44% |
| ase / atoms.py |
|
993 |
63 |
6 |
|
93.66% |
| ase / build / __init__.py |
|
12 |
0 |
0 |
|
100.00% |
| ase / build / attach.py |
|
43 |
6 |
0 |
|
86.05% |
| ase / build / bulk.py |
|
204 |
20 |
0 |
|
90.20% |
| ase / build / connected.py |
|
45 |
0 |
0 |
|
100.00% |
| ase / build / general_surface.py |
|
61 |
10 |
0 |
|
83.61% |
| ase / build / molecule.py |
|
13 |
0 |
0 |
|
100.00% |
| ase / build / niggli.py |
|
135 |
2 |
0 |
|
98.52% |
| ase / build / ribbon.py |
|
80 |
29 |
0 |
|
63.75% |
| ase / build / root.py |
|
71 |
0 |
0 |
|
100.00% |
| ase / build / rotate.py |
|
32 |
0 |
0 |
|
100.00% |
| ase / build / supercells.py |
|
155 |
27 |
0 |
|
82.58% |
| ase / build / surface.py |
|
239 |
38 |
0 |
|
84.10% |
| ase / build / surfaces_with_termination.py |
|
79 |
1 |
0 |
|
98.73% |
| ase / build / tools.py |
|
211 |
57 |
1 |
|
72.99% |
| ase / build / tube.py |
|
119 |
29 |
0 |
|
75.63% |
| ase / calculators / __init__.py |
|
0 |
0 |
0 |
|
100.00% |
| ase / calculators / abc.py |
|
58 |
2 |
0 |
|
96.55% |
| ase / calculators / abinit.py |
|
52 |
3 |
0 |
|
94.23% |
| ase / calculators / acemolecule.py |
|
96 |
26 |
0 |
|
72.92% |
| ase / calculators / acn.py |
|
162 |
10 |
0 |
|
93.83% |
| ase / calculators / aims.py |
|
123 |
71 |
0 |
|
42.28% |
| ase / calculators / amber.py |
|
145 |
96 |
0 |
|
33.79% |
| ase / calculators / bond_polarizability.py |
|
53 |
0 |
0 |
|
100.00% |
| ase / calculators / calculator.py |
|
538 |
86 |
4 |
|
84.01% |
| ase / calculators / castep.py |
|
714 |
355 |
19 |
|
50.28% |
| ase / calculators / checkpoint.py |
|
149 |
20 |
0 |
|
86.58% |
| ase / calculators / combine_mm.py |
|
207 |
25 |
0 |
|
87.92% |
| ase / calculators / counterions.py |
|
61 |
2 |
0 |
|
96.72% |
| ase / calculators / cp2k.py |
|
373 |
70 |
0 |
|
81.23% |
| ase / calculators / crystal.py |
|
272 |
235 |
1 |
|
13.60% |
| ase / calculators / demon / __init__.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / demon / demon.py |
|
355 |
210 |
0 |
|
40.85% |
| ase / calculators / demon / demon_io.py |
|
23 |
18 |
0 |
|
21.74% |
| ase / calculators / demonnano.py |
|
150 |
84 |
0 |
|
44.00% |
| ase / calculators / dftb.py |
|
333 |
80 |
0 |
|
75.98% |
| ase / calculators / dftd3.py |
|
272 |
35 |
0 |
|
87.13% |
| ase / calculators / dmol.py |
|
311 |
223 |
6 |
|
28.30% |
| ase / calculators / eam.py |
|
416 |
52 |
0 |
|
87.50% |
| ase / calculators / elk.py |
|
55 |
6 |
0 |
|
89.09% |
| ase / calculators / emt.py |
|
182 |
2 |
0 |
|
98.90% |
| ase / calculators / espresso.py |
|
61 |
2 |
0 |
|
96.72% |
| ase / calculators / excitation_list.py |
|
73 |
7 |
0 |
|
90.41% |
| ase / calculators / exciting / __init__.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / exciting / exciting.py |
|
72 |
9 |
0 |
|
87.50% |
| ase / calculators / exciting / runner.py |
|
35 |
14 |
0 |
|
60.00% |
| ase / calculators / fd.py |
|
71 |
0 |
0 |
|
100.00% |
| ase / calculators / ff.py |
|
140 |
30 |
0 |
|
78.57% |
| ase / calculators / fleur.py |
|
2 |
1 |
0 |
|
50.00% |
| ase / calculators / gamess_us.py |
|
30 |
10 |
0 |
|
66.67% |
| ase / calculators / gaussian.py |
|
83 |
48 |
0 |
|
42.17% |
| ase / calculators / genericfileio.py |
|
115 |
12 |
16 |
|
89.57% |
| ase / calculators / gromacs.py |
|
144 |
20 |
0 |
|
86.11% |
| ase / calculators / gulp.py |
|
218 |
163 |
0 |
|
25.23% |
| ase / calculators / h2morse.py |
|
123 |
0 |
0 |
|
100.00% |
| ase / calculators / harmonic.py |
|
164 |
4 |
0 |
|
97.56% |
| ase / calculators / idealgas.py |
|
8 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / __init__.py |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / calculators.py |
|
84 |
64 |
0 |
|
23.81% |
| ase / calculators / kim / exceptions.py |
|
6 |
0 |
0 |
|
100.00% |
| ase / calculators / kim / kim.py |
|
46 |
29 |
0 |
|
36.96% |
| ase / calculators / kim / kimmodel.py |
|
180 |
8 |
0 |
|
95.56% |
| ase / calculators / kim / kimpy_wrappers.py |
|
339 |
82 |
0 |
|
75.81% |
| ase / calculators / kim / neighborlist.py |
|
189 |
90 |
0 |
|
52.38% |
| ase / calculators / lammps / __init__.py |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / lammps / coordinatetransform.py |
|
72 |
3 |
0 |
|
95.83% |
| ase / calculators / lammps / inputwriter.py |
|
103 |
24 |
0 |
|
76.70% |
| ase / calculators / lammps / unitconvert.py |
|
14 |
0 |
0 |
|
100.00% |
| ase / calculators / lammps / unitconvert_constants.py |
|
78 |
0 |
0 |
|
100.00% |
| ase / calculators / lammpslib.py |
|
263 |
53 |
0 |
|
79.85% |
| ase / calculators / lammpsrun.py |
|
208 |
26 |
0 |
|
87.50% |
| ase / calculators / lj.py |
|
69 |
0 |
0 |
|
100.00% |
| ase / calculators / loggingcalc.py |
|
131 |
34 |
0 |
|
74.05% |
| ase / calculators / mixing.py |
|
75 |
7 |
0 |
|
90.67% |
| ase / calculators / mopac.py |
|
187 |
27 |
0 |
|
85.56% |
| ase / calculators / morse.py |
|
44 |
0 |
0 |
|
100.00% |
| ase / calculators / names.py |
|
17 |
6 |
0 |
|
64.71% |
| ase / calculators / nwchem.py |
|
46 |
13 |
0 |
|
71.74% |
| ase / calculators / octopus.py |
|
54 |
13 |
0 |
|
75.93% |
| ase / calculators / onetep.py |
|
43 |
25 |
0 |
|
41.86% |
| ase / calculators / openmx / __init__.py |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / default_settings.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / openmx / dos.py |
|
284 |
271 |
0 |
|
4.58% |
| ase / calculators / openmx / openmx.py |
|
450 |
327 |
0 |
|
27.33% |
| ase / calculators / openmx / parameters.py |
|
32 |
5 |
0 |
|
84.38% |
| ase / calculators / openmx / reader.py |
|
465 |
169 |
1 |
|
63.66% |
| ase / calculators / openmx / writer.py |
|
328 |
280 |
0 |
|
14.63% |
| ase / calculators / orca.py |
|
34 |
16 |
0 |
|
52.94% |
| ase / calculators / plumed.py |
|
118 |
12 |
0 |
|
89.83% |
| ase / calculators / polarizability.py |
|
4 |
0 |
0 |
|
100.00% |
| ase / calculators / psi4.py |
|
113 |
95 |
0 |
|
15.93% |
| ase / calculators / qchem.py |
|
83 |
38 |
0 |
|
54.22% |
| ase / calculators / qmmm.py |
|
455 |
41 |
0 |
|
90.99% |
| ase / calculators / siesta / __init__.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / import_ion_xml.py |
|
95 |
7 |
0 |
|
92.63% |
| ase / calculators / siesta / parameters.py |
|
36 |
0 |
0 |
|
100.00% |
| ase / calculators / siesta / siesta.py |
|
374 |
69 |
0 |
|
81.55% |
| ase / calculators / siesta / siesta_lrtddft.py |
|
56 |
45 |
0 |
|
19.64% |
| ase / calculators / singlepoint.py |
|
206 |
42 |
0 |
|
79.61% |
| ase / calculators / socketio.py |
|
399 |
45 |
2 |
|
88.72% |
| ase / calculators / subprocesscalculator.py |
|
195 |
17 |
2 |
|
91.28% |
| ase / calculators / tersoff.py |
|
233 |
11 |
1 |
|
95.28% |
| ase / calculators / test.py |
|
123 |
13 |
0 |
|
89.43% |
| ase / calculators / tip3p.py |
|
123 |
2 |
0 |
|
98.37% |
| ase / calculators / tip4p.py |
|
137 |
4 |
0 |
|
97.08% |
| ase / calculators / turbomole / __init__.py |
|
3 |
0 |
0 |
|
100.00% |
| ase / calculators / turbomole / executor.py |
|
14 |
0 |
0 |
|
100.00% |
| ase / calculators / turbomole / parameters.py |
|
294 |
179 |
0 |
|
39.12% |
| ase / calculators / turbomole / reader.py |
|
564 |
509 |
0 |
|
9.75% |
| ase / calculators / turbomole / turbomole.py |
|
431 |
314 |
0 |
|
27.15% |
| ase / calculators / turbomole / writer.py |
|
16 |
13 |
0 |
|
18.75% |
| ase / calculators / vasp / __init__.py |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / create_input.py |
|
618 |
146 |
0 |
|
76.38% |
| ase / calculators / vasp / interactive.py |
|
92 |
73 |
0 |
|
20.65% |
| ase / calculators / vasp / setups.py |
|
5 |
0 |
0 |
|
100.00% |
| ase / calculators / vasp / vasp.py |
|
676 |
396 |
0 |
|
41.42% |
| ase / calculators / vasp / vasp2.py |
|
6 |
1 |
0 |
|
83.33% |
| ase / calculators / vasp / vasp_auxiliary.py |
|
195 |
137 |
0 |
|
29.74% |
| ase / calculators / vasp / vasp_data.py |
|
1 |
0 |
0 |
|
100.00% |
| ase / calculators / vdwcorrection.py |
|
181 |
23 |
0 |
|
87.29% |
| ase / cell.py |
|
147 |
1 |
0 |
|
99.32% |
| ase / cli / __init__.py |
|
0 |
0 |
0 |
|
100.00% |
| ase / cli / band_structure.py |
|
26 |
2 |
0 |
|
92.31% |
| ase / cli / build.py |
|
102 |
42 |
0 |
|
58.82% |
| ase / cli / complete.py |
|
47 |
40 |
2 |
|
14.89% |
| ase / cli / completion.py |
|
50 |
11 |
3 |
|
78.00% |
| ase / cli / convert.py |
|
61 |
17 |
0 |
|
72.13% |
| ase / cli / db.py |
|
38 |
0 |
0 |
|
100.00% |
| ase / cli / diff.py |
|
90 |
13 |
0 |
|
85.56% |
| ase / cli / dimensionality.py |
|
37 |
0 |
0 |
|
100.00% |
| ase / cli / exec.py |
|
32 |
2 |
0 |
|
93.75% |
| ase / cli / find.py |
|
73 |
58 |
0 |
|
20.55% |
| ase / cli / info.py |
|
73 |
10 |
0 |
|
86.30% |
| ase / cli / main.py |
|
69 |
24 |
0 |
|
65.22% |
| ase / cli / nebplot.py |
|
20 |
9 |
0 |
|
55.00% |
| ase / cli / reciprocal.py |
|
46 |
11 |
0 |
|
76.09% |
| ase / cli / run.py |
|
162 |
28 |
0 |
|
82.72% |
| ase / cli / template.py |
|
200 |
12 |
0 |
|
94.00% |
| ase / cli / ulm.py |
|
17 |
7 |
0 |
|
58.82% |
| ase / cluster / __init__.py |
|
8 |
0 |
0 |
|
100.00% |
| ase / cluster / base.py |
|
87 |
40 |
0 |
|
54.02% |
| ase / cluster / cluster.py |
|
51 |
30 |
0 |
|
41.18% |
| ase / cluster / compounds.py |
|
6 |
0 |
0 |
|
100.00% |
| ase / cluster / cubic.py |
|
28 |
2 |
0 |
|
92.86% |
| ase / cluster / decahedron.py |
|
32 |
2 |
0 |
|
93.75% |
| ase / cluster / factory.py |
|
151 |
30 |
0 |
|
80.13% |
| ase / cluster / hexagonal.py |
|
43 |
10 |
0 |
|
76.74% |
| ase / cluster / icosahedron.py |
|
57 |
1 |
0 |
|
98.25% |
| ase / cluster / octahedron.py |
|
17 |
3 |
0 |
|
82.35% |
| ase / cluster / util.py |
|
14 |
4 |
0 |
|
71.43% |
| ase / cluster / wulff.py |
|
99 |
48 |
0 |
|
51.52% |
| ase / codes.py |
|
132 |
28 |
6 |
|
78.79% |
| ase / collections / __init__.py |
|
4 |
0 |
0 |
|
100.00% |
| ase / collections / collection.py |
|
45 |
1 |
0 |
|
97.78% |
| ase / collections / create.py |
|
44 |
37 |
0 |
|
15.91% |
| ase / config.py |
|
90 |
36 |
0 |
|
60.00% |
| ase / constraints.py |
|
1203 |
152 |
0 |
|
87.36% |
| ase / data / __init__.py |
|
15 |
0 |
0 |
|
100.00% |
| ase / data / cccbdb_ip.py |
|
1 |
0 |
0 |
|
100.00% |
| ase / data / cohesive_energies.py |
|
3 |
0 |
0 |
|
100.00% |
| ase / data / colors.py |
|
3 |
0 |
0 |
|
100.00% |
| ase / data / dbh24.py |
|
39 |
27 |
0 |
|
30.77% |
| ase / data / extra_molecules.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / data / g2.py |
|
15 |
0 |
0 |
|
100.00% |
| ase / data / g2_1.py |
|
23 |
17 |
0 |
|
26.09% |
| ase / data / g2_2.py |
|
14 |
1 |
0 |
|
92.86% |
| ase / data / isotopes.py |
|
22 |
5 |
0 |
|
77.27% |
| ase / data / pubchem.py |
|
100 |
27 |
0 |
|
73.00% |
| ase / data / s22.py |
|
80 |
54 |
0 |
|
32.50% |
| ase / data / vdw.py |
|
3 |
0 |
0 |
|
100.00% |
| ase / data / vdw_alvarez.py |
|
3 |
0 |
0 |
|
100.00% |
| ase / db / __init__.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / db / app.py |
|
84 |
13 |
2 |
|
84.52% |
| ase / db / cli.py |
|
244 |
92 |
0 |
|
62.30% |
| ase / db / convert.py |
|
44 |
37 |
2 |
|
15.91% |
| ase / db / core.py |
|
392 |
68 |
0 |
|
82.65% |
| ase / db / jsondb.py |
|
175 |
15 |
0 |
|
91.43% |
| ase / db / project.py |
|
47 |
1 |
0 |
|
97.87% |
| ase / db / row.py |
|
221 |
18 |
0 |
|
91.86% |
| ase / db / sqlite.py |
|
549 |
62 |
5 |
|
88.71% |
| ase / db / table.py |
|
142 |
14 |
0 |
|
90.14% |
| ase / db / web.py |
|
107 |
29 |
0 |
|
72.90% |
| ase / dependencies.py |
|
21 |
0 |
0 |
|
100.00% |
| ase / dft / __init__.py |
|
15 |
1 |
0 |
|
93.33% |
| ase / dft / band_structure.py |
|
7 |
2 |
0 |
|
71.43% |
| ase / dft / bandgap.py |
|
130 |
16 |
0 |
|
87.69% |
| ase / dft / bee.py |
|
110 |
10 |
0 |
|
90.91% |
| ase / dft / bz.py |
|
186 |
11 |
0 |
|
94.09% |
| ase / dft / dos.py |
|
136 |
28 |
0 |
|
79.41% |
| ase / dft / kpoints.py |
|
341 |
45 |
2 |
|
86.80% |
| ase / dft / pars_beefvdw.py |
|
3 |
0 |
0 |
|
100.00% |
| ase / dft / pars_mbeef.py |
|
3 |
0 |
0 |
|
100.00% |
| ase / dft / pars_mbeefvdw.py |
|
3 |
0 |
0 |
|
100.00% |
| ase / dft / stm.py |
|
162 |
28 |
0 |
|
82.72% |
| ase / dft / wannier.py |
|
555 |
229 |
0 |
|
58.74% |
| ase / dft / wannierstate.py |
|
58 |
21 |
0 |
|
63.79% |
| ase / eos.py |
|
194 |
70 |
0 |
|
63.92% |
| ase / filters.py |
|
301 |
41 |
0 |
|
86.38% |
| ase / formula.py |
|
268 |
23 |
0 |
|
91.42% |
| ase / ga / __init__.py |
|
16 |
6 |
0 |
|
62.50% |
| ase / ga / convergence.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / cutandsplicepairing.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / data.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / element_crossovers.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / element_mutations.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / multiprocessingrun.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / offspring_creator.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / ofp_comparator.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / parallellocalrun.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / particle_comparator.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / particle_crossovers.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / particle_mutations.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / pbs_queue_run.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / population.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / relax_attaches.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / slab_operators.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / soft_mutation.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / standard_comparators.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / standardmutations.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / startgenerator.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / ga / utilities.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / geometry / __init__.py |
|
6 |
0 |
0 |
|
100.00% |
| ase / geometry / analysis.py |
|
262 |
77 |
0 |
|
70.61% |
| ase / geometry / bravais_type_engine.py |
|
74 |
8 |
0 |
|
89.19% |
| ase / geometry / cell.py |
|
93 |
11 |
0 |
|
88.17% |
| ase / geometry / dimensionality / __init__.py |
|
3 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / bond_generator.py |
|
28 |
1 |
0 |
|
96.43% |
| ase / geometry / dimensionality / disjoint_set.py |
|
41 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / interval_analysis.py |
|
68 |
0 |
0 |
|
100.00% |
| ase / geometry / dimensionality / isolation.py |
|
152 |
1 |
0 |
|
99.34% |
| ase / geometry / dimensionality / rank_determination.py |
|
118 |
1 |
0 |
|
99.15% |
| ase / geometry / dimensionality / topology_scaling.py |
|
43 |
0 |
0 |
|
100.00% |
| ase / geometry / distance.py |
|
40 |
0 |
0 |
|
100.00% |
| ase / geometry / geometry.py |
|
195 |
4 |
0 |
|
97.95% |
| ase / geometry / minkowski_reduction.py |
|
131 |
4 |
0 |
|
96.95% |
| ase / geometry / rdf.py |
|
79 |
1 |
0 |
|
98.73% |
| ase / gui / __init__.py |
|
0 |
0 |
0 |
|
100.00% |
| ase / gui / add.py |
|
97 |
39 |
0 |
|
59.79% |
| ase / gui / ag.py |
|
50 |
22 |
0 |
|
56.00% |
| ase / gui / atomseditor.py |
|
143 |
11 |
0 |
|
92.31% |
| ase / gui / celleditor.py |
|
102 |
16 |
0 |
|
84.31% |
| ase / gui / clipboard.py |
|
20 |
0 |
0 |
|
100.00% |
| ase / gui / colors.py |
|
105 |
19 |
0 |
|
81.90% |
| ase / gui / constraints.py |
|
22 |
7 |
0 |
|
68.18% |
| ase / gui / defaults.py |
|
9 |
1 |
0 |
|
88.89% |
| ase / gui / graphs.py |
|
54 |
30 |
2 |
|
44.44% |
| ase / gui / gui.py |
|
404 |
135 |
0 |
|
66.58% |
| ase / gui / history.py |
|
64 |
11 |
0 |
|
82.81% |
| ase / gui / i18n.py |
|
7 |
0 |
0 |
|
100.00% |
| ase / gui / images.py |
|
281 |
79 |
0 |
|
71.89% |
| ase / gui / modify.py |
|
49 |
2 |
0 |
|
95.92% |
| ase / gui / movie.py |
|
61 |
23 |
0 |
|
62.30% |
| ase / gui / nanoparticle.py |
|
292 |
63 |
0 |
|
78.42% |
| ase / gui / nanotube.py |
|
51 |
1 |
0 |
|
98.04% |
| ase / gui / observer.py |
|
28 |
7 |
0 |
|
75.00% |
| ase / gui / pipe.py |
|
21 |
18 |
2 |
|
14.29% |
| ase / gui / quickinfo.py |
|
79 |
22 |
0 |
|
72.15% |
| ase / gui / render.py |
|
106 |
14 |
0 |
|
86.79% |
| ase / gui / repeat.py |
|
25 |
1 |
0 |
|
96.00% |
| ase / gui / rotate.py |
|
22 |
3 |
0 |
|
86.36% |
| ase / gui / save.py |
|
48 |
10 |
0 |
|
79.17% |
| ase / gui / settings.py |
|
59 |
22 |
0 |
|
62.71% |
| ase / gui / status.py |
|
98 |
17 |
0 |
|
82.65% |
| ase / gui / surfaceslab.py |
|
148 |
43 |
0 |
|
70.95% |
| ase / gui / ui.py |
|
482 |
46 |
0 |
|
90.46% |
| ase / gui / utils.py |
|
5 |
1 |
0 |
|
80.00% |
| ase / gui / view.py |
|
527 |
162 |
0 |
|
69.26% |
| ase / gui / widgets.py |
|
62 |
14 |
0 |
|
77.42% |
| ase / io / __init__.py |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / abinit.py |
|
477 |
70 |
0 |
|
85.32% |
| ase / io / acemolecule.py |
|
72 |
1 |
0 |
|
98.61% |
| ase / io / aff.py |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / aims.py |
|
807 |
56 |
0 |
|
93.06% |
| ase / io / amber.py |
|
89 |
12 |
0 |
|
86.52% |
| ase / io / animation.py |
|
11 |
0 |
0 |
|
100.00% |
| ase / io / bader.py |
|
42 |
7 |
0 |
|
83.33% |
| ase / io / bundlemanipulate.py |
|
106 |
99 |
19 |
|
6.60% |
| ase / io / bundletrajectory.py |
|
574 |
149 |
3 |
|
74.04% |
| ase / io / bytes.py |
|
19 |
0 |
0 |
|
100.00% |
| ase / io / castep / __init__.py |
|
557 |
213 |
0 |
|
61.76% |
| ase / io / castep / castep_input_file.py |
|
289 |
62 |
0 |
|
78.55% |
| ase / io / castep / castep_reader.py |
|
339 |
30 |
0 |
|
91.15% |
| ase / io / castep / geom_md_ts.py |
|
251 |
16 |
0 |
|
93.63% |
| ase / io / cfg.py |
|
164 |
36 |
0 |
|
78.05% |
| ase / io / cif.py |
|
491 |
45 |
0 |
|
90.84% |
| ase / io / cif_unicode.py |
|
36 |
4 |
0 |
|
88.89% |
| ase / io / cjson.py |
|
29 |
0 |
0 |
|
100.00% |
| ase / io / cmdft.py |
|
16 |
11 |
0 |
|
31.25% |
| ase / io / cp2k.py |
|
155 |
16 |
0 |
|
89.68% |
| ase / io / crystal.py |
|
66 |
14 |
0 |
|
78.79% |
| ase / io / cube.py |
|
103 |
11 |
0 |
|
89.32% |
| ase / io / dacapo.py |
|
35 |
28 |
0 |
|
20.00% |
| ase / io / db.py |
|
30 |
4 |
0 |
|
86.67% |
| ase / io / dftb.py |
|
127 |
9 |
0 |
|
92.91% |
| ase / io / dlp4.py |
|
147 |
16 |
0 |
|
89.12% |
| ase / io / dmol.py |
|
154 |
9 |
0 |
|
94.16% |
| ase / io / elk.py |
|
259 |
35 |
0 |
|
86.49% |
| ase / io / eon.py |
|
109 |
5 |
0 |
|
95.41% |
| ase / io / eps.py |
|
44 |
0 |
0 |
|
100.00% |
| ase / io / espresso.py |
|
870 |
195 |
0 |
|
77.59% |
| ase / io / espresso_namelist / __init__.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / espresso_namelist / keys.py |
|
36 |
0 |
0 |
|
100.00% |
| ase / io / espresso_namelist / namelist.py |
|
64 |
2 |
0 |
|
96.88% |
| ase / io / exciting.py |
|
22 |
0 |
0 |
|
100.00% |
| ase / io / extxyz.py |
|
530 |
94 |
0 |
|
82.26% |
| ase / io / findsym.py |
|
22 |
0 |
0 |
|
100.00% |
| ase / io / formats.py |
|
534 |
48 |
0 |
|
91.01% |
| ase / io / gamess_us.py |
|
191 |
47 |
0 |
|
75.39% |
| ase / io / gaussian.py |
|
640 |
30 |
0 |
|
95.31% |
| ase / io / gen.py |
|
78 |
6 |
0 |
|
92.31% |
| ase / io / gpaw_out.py |
|
210 |
34 |
0 |
|
83.81% |
| ase / io / gpumd.py |
|
118 |
11 |
0 |
|
90.68% |
| ase / io / gpw.py |
|
59 |
52 |
0 |
|
11.86% |
| ase / io / gromacs.py |
|
112 |
11 |
0 |
|
90.18% |
| ase / io / gromos.py |
|
86 |
4 |
0 |
|
95.35% |
| ase / io / jsonio.py |
|
112 |
12 |
0 |
|
89.29% |
| ase / io / jsv.py |
|
107 |
18 |
0 |
|
83.18% |
| ase / io / lammpsdata.py |
|
381 |
20 |
0 |
|
94.75% |
| ase / io / lammpsrun.py |
|
250 |
29 |
0 |
|
88.40% |
| ase / io / magres.py |
|
323 |
51 |
0 |
|
84.21% |
| ase / io / mol.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / mustem.py |
|
109 |
5 |
0 |
|
95.41% |
| ase / io / netcdftrajectory.py |
|
359 |
61 |
0 |
|
83.01% |
| ase / io / nomad_json.py |
|
8 |
1 |
0 |
|
87.50% |
| ase / io / nwchem / __init__.py |
|
4 |
0 |
0 |
|
100.00% |
| ase / io / nwchem / nwreader.py |
|
272 |
94 |
0 |
|
65.44% |
| ase / io / nwchem / nwreader_in.py |
|
72 |
14 |
0 |
|
80.56% |
| ase / io / nwchem / nwwriter.py |
|
284 |
60 |
0 |
|
78.87% |
| ase / io / nwchem / parser.py |
|
6 |
0 |
0 |
|
100.00% |
| ase / io / octopus / __init__.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / octopus / input.py |
|
372 |
272 |
0 |
|
26.88% |
| ase / io / octopus / output.py |
|
172 |
4 |
0 |
|
97.67% |
| ase / io / onetep.py |
|
567 |
98 |
0 |
|
82.72% |
| ase / io / opls.py |
|
500 |
231 |
0 |
|
53.80% |
| ase / io / orca.py |
|
194 |
16 |
0 |
|
91.75% |
| ase / io / pickletrajectory.py |
|
268 |
62 |
0 |
|
76.87% |
| ase / io / png.py |
|
16 |
0 |
0 |
|
100.00% |
| ase / io / pov.py |
|
356 |
72 |
1 |
|
79.78% |
| ase / io / prismatic.py |
|
57 |
1 |
0 |
|
98.25% |
| ase / io / proteindatabank.py |
|
145 |
13 |
0 |
|
91.03% |
| ase / io / py.py |
|
14 |
0 |
0 |
|
100.00% |
| ase / io / qbox.py |
|
90 |
3 |
0 |
|
96.67% |
| ase / io / res.py |
|
153 |
8 |
0 |
|
94.77% |
| ase / io / rmc6f.py |
|
196 |
10 |
0 |
|
94.90% |
| ase / io / sdf.py |
|
17 |
0 |
0 |
|
100.00% |
| ase / io / siesta.py |
|
107 |
29 |
0 |
|
72.90% |
| ase / io / siesta_input.py |
|
83 |
27 |
0 |
|
67.47% |
| ase / io / siesta_output.py |
|
134 |
3 |
0 |
|
97.76% |
| ase / io / sys.py |
|
38 |
0 |
0 |
|
100.00% |
| ase / io / trajectory.py |
|
275 |
28 |
2 |
|
89.82% |
| ase / io / turbomole.py |
|
109 |
55 |
0 |
|
49.54% |
| ase / io / ulm.py |
|
379 |
36 |
1 |
|
90.50% |
| ase / io / utils.py |
|
331 |
37 |
0 |
|
88.82% |
| ase / io / v_sim.py |
|
76 |
10 |
0 |
|
86.84% |
| ase / io / vasp.py |
|
512 |
51 |
0 |
|
90.04% |
| ase / io / vasp_parsers / __init__.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / io / vasp_parsers / incar_writer.py |
|
30 |
1 |
0 |
|
96.67% |
| ase / io / vasp_parsers / vasp_outcar_parsers.py |
|
462 |
22 |
0 |
|
95.24% |
| ase / io / vtkxml.py |
|
75 |
71 |
0 |
|
5.33% |
| ase / io / wannier90.py |
|
49 |
3 |
0 |
|
93.88% |
| ase / io / wien2k.py |
|
143 |
46 |
0 |
|
67.83% |
| ase / io / x3d.py |
|
87 |
1 |
0 |
|
98.85% |
| ase / io / xsd.py |
|
166 |
51 |
0 |
|
69.28% |
| ase / io / xsf.py |
|
190 |
7 |
0 |
|
96.32% |
| ase / io / xtd.py |
|
115 |
37 |
0 |
|
67.83% |
| ase / io / xyz.py |
|
28 |
0 |
0 |
|
100.00% |
| ase / io / zmatrix.py |
|
132 |
6 |
0 |
|
95.45% |
| ase / lattice / __init__.py |
|
760 |
20 |
0 |
|
97.37% |
| ase / lattice / bravais.py |
|
287 |
54 |
0 |
|
81.18% |
| ase / lattice / compounds.py |
|
31 |
0 |
0 |
|
100.00% |
| ase / lattice / cubic.py |
|
62 |
7 |
0 |
|
88.71% |
| ase / lattice / hexagonal.py |
|
58 |
15 |
0 |
|
74.14% |
| ase / lattice / monoclinic.py |
|
19 |
7 |
0 |
|
63.16% |
| ase / lattice / orthorhombic.py |
|
75 |
41 |
0 |
|
45.33% |
| ase / lattice / tetragonal.py |
|
18 |
8 |
0 |
|
55.56% |
| ase / lattice / triclinic.py |
|
49 |
2 |
0 |
|
95.92% |
| ase / md / __init__.py |
|
6 |
0 |
0 |
|
100.00% |
| ase / md / analysis.py |
|
115 |
42 |
0 |
|
63.48% |
| ase / md / andersen.py |
|
62 |
4 |
0 |
|
93.55% |
| ase / md / bussi.py |
|
35 |
0 |
0 |
|
100.00% |
| ase / md / contour_exploration.py |
|
161 |
6 |
0 |
|
96.27% |
| ase / md / fix.py |
|
22 |
0 |
0 |
|
100.00% |
| ase / md / langevin.py |
|
76 |
6 |
0 |
|
92.11% |
| ase / md / langevinbaoab.py |
|
172 |
19 |
0 |
|
88.95% |
| ase / md / logger.py |
|
55 |
13 |
0 |
|
76.36% |
| ase / md / md.py |
|
61 |
10 |
0 |
|
83.61% |
| ase / md / melchionna.py |
|
283 |
92 |
0 |
|
67.49% |
| ase / md / nose_hoover_chain.py |
|
311 |
2 |
0 |
|
99.36% |
| ase / md / npt.py |
|
6 |
0 |
0 |
|
100.00% |
| ase / md / nptberendsen.py |
|
83 |
30 |
0 |
|
63.86% |
| ase / md / nvtberendsen.py |
|
56 |
11 |
0 |
|
80.36% |
| ase / md / switch_langevin.py |
|
48 |
4 |
0 |
|
91.67% |
| ase / md / velocitydistribution.py |
|
120 |
26 |
0 |
|
78.33% |
| ase / md / verlet.py |
|
17 |
0 |
0 |
|
100.00% |
| ase / mep / __init__.py |
|
5 |
0 |
0 |
|
100.00% |
| ase / mep / autoneb.py |
|
341 |
85 |
0 |
|
75.07% |
| ase / mep / dimer.py |
|
585 |
165 |
0 |
|
71.79% |
| ase / mep / dyneb.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / mep / neb.py |
|
633 |
103 |
6 |
|
83.73% |
| ase / neighborlist.py |
|
378 |
15 |
2 |
|
96.03% |
| ase / nomad.py |
|
57 |
5 |
0 |
|
91.23% |
| ase / optimize / __init__.py |
|
13 |
0 |
0 |
|
100.00% |
| ase / optimize / basin.py |
|
85 |
2 |
0 |
|
97.65% |
| ase / optimize / bfgs.py |
|
87 |
19 |
0 |
|
78.16% |
| ase / optimize / bfgslinesearch.py |
|
131 |
21 |
0 |
|
83.97% |
| ase / optimize / cellawarebfgs.py |
|
67 |
0 |
0 |
|
100.00% |
| ase / optimize / climbfixinternals.py |
|
71 |
1 |
0 |
|
98.59% |
| ase / optimize / fire.py |
|
85 |
6 |
0 |
|
92.94% |
| ase / optimize / fire2.py |
|
75 |
3 |
0 |
|
96.00% |
| ase / optimize / gpmin / __init__.py |
|
0 |
0 |
0 |
|
100.00% |
| ase / optimize / gpmin / gp.py |
|
65 |
30 |
0 |
|
53.85% |
| ase / optimize / gpmin / gpmin.py |
|
122 |
37 |
0 |
|
69.67% |
| ase / optimize / gpmin / kernel.py |
|
80 |
23 |
0 |
|
71.25% |
| ase / optimize / gpmin / prior.py |
|
34 |
9 |
0 |
|
73.53% |
| ase / optimize / lbfgs.py |
|
117 |
23 |
0 |
|
80.34% |
| ase / optimize / mdmin.py |
|
32 |
1 |
0 |
|
96.88% |
| ase / optimize / minimahopping.py |
|
500 |
213 |
0 |
|
57.40% |
| ase / optimize / ode.py |
|
92 |
12 |
0 |
|
86.96% |
| ase / optimize / oldqn.py |
|
268 |
70 |
0 |
|
73.88% |
| ase / optimize / optimize.py |
|
214 |
15 |
1 |
|
92.99% |
| ase / optimize / precon / __init__.py |
|
10 |
0 |
0 |
|
100.00% |
| ase / optimize / precon / fire.py |
|
112 |
17 |
0 |
|
84.82% |
| ase / optimize / precon / lbfgs.py |
|
186 |
26 |
0 |
|
86.02% |
| ase / optimize / precon / neighbors.py |
|
37 |
1 |
0 |
|
97.30% |
| ase / optimize / precon / precon.py |
|
665 |
94 |
18 |
|
85.86% |
| ase / optimize / sciopt.py |
|
109 |
34 |
0 |
|
68.81% |
| ase / optimize / test / __init__.py |
|
0 |
0 |
0 |
|
100.00% |
| ase / optimize / test / analyze.py |
|
37 |
33 |
2 |
|
10.81% |
| ase / optimize / test / generate_rst.py |
|
22 |
16 |
2 |
|
27.27% |
| ase / optimize / test / neb.py |
|
30 |
24 |
2 |
|
20.00% |
| ase / optimize / test / systems.py |
|
56 |
47 |
2 |
|
16.07% |
| ase / optimize / test / test.py |
|
122 |
95 |
2 |
|
22.13% |
| ase / outputs.py |
|
100 |
2 |
3 |
|
98.00% |
| ase / parallel.py |
|
220 |
104 |
0 |
|
52.73% |
| ase / phasediagram.py |
|
370 |
117 |
0 |
|
68.38% |
| ase / phonons.py |
|
336 |
57 |
0 |
|
83.04% |
| ase / pourbaix.py |
|
399 |
23 |
1 |
|
94.24% |
| ase / quaternions.py |
|
125 |
20 |
0 |
|
84.00% |
| ase / spacegroup / __init__.py |
|
5 |
0 |
0 |
|
100.00% |
| ase / spacegroup / crystal_data.py |
|
28 |
0 |
0 |
|
100.00% |
| ase / spacegroup / spacegroup.py |
|
424 |
34 |
0 |
|
91.98% |
| ase / spacegroup / symmetrize.py |
|
126 |
10 |
0 |
|
92.06% |
| ase / spacegroup / utils.py |
|
61 |
6 |
0 |
|
90.16% |
| ase / spacegroup / xtal.py |
|
75 |
5 |
0 |
|
93.33% |
| ase / spectrum / __init__.py |
|
0 |
0 |
0 |
|
100.00% |
| ase / spectrum / band_structure.py |
|
189 |
23 |
0 |
|
87.83% |
| ase / spectrum / doscollection.py |
|
177 |
0 |
12 |
|
100.00% |
| ase / spectrum / dosdata.py |
|
152 |
0 |
0 |
|
100.00% |
| ase / stress.py |
|
43 |
3 |
0 |
|
93.02% |
| ase / symbols.py |
|
102 |
4 |
0 |
|
96.08% |
| ase / thermochemistry.py |
|
651 |
43 |
0 |
|
93.39% |
| ase / transport / __init__.py |
|
2 |
0 |
0 |
|
100.00% |
| ase / transport / calculators.py |
|
267 |
106 |
0 |
|
60.30% |
| ase / transport / greenfunction.py |
|
40 |
7 |
0 |
|
82.50% |
| ase / transport / selfenergy.py |
|
56 |
10 |
0 |
|
82.14% |
| ase / transport / stm.py |
|
111 |
99 |
0 |
|
10.81% |
| ase / transport / tools.py |
|
46 |
6 |
0 |
|
86.96% |
| ase / units.py |
|
48 |
0 |
0 |
|
100.00% |
| ase / utils / __init__.py |
|
389 |
73 |
0 |
|
81.23% |
| ase / utils / abc.py |
|
23 |
0 |
0 |
|
100.00% |
| ase / utils / arraywrapper.py |
|
38 |
0 |
0 |
|
100.00% |
| ase / utils / cext.py |
|
14 |
6 |
0 |
|
57.14% |
| ase / utils / checkimports.py |
|
36 |
6 |
10 |
|
83.33% |
| ase / utils / cube.py |
|
39 |
0 |
0 |
|
100.00% |
| ase / utils / deltacodesdft.py |
|
14 |
11 |
0 |
|
21.43% |
| ase / utils / ff.py |
|
615 |
253 |
0 |
|
58.86% |
| ase / utils / filecache.py |
|
196 |
8 |
0 |
|
95.92% |
| ase / utils / forcecurve.py |
|
113 |
22 |
4 |
|
80.53% |
| ase / utils / linesearch.py |
|
238 |
39 |
0 |
|
83.61% |
| ase / utils / linesearcharmijo.py |
|
152 |
57 |
0 |
|
62.50% |
| ase / utils / parsemath.py |
|
94 |
14 |
0 |
|
85.11% |
| ase / utils / plotting.py |
|
23 |
2 |
0 |
|
91.30% |
| ase / utils / plugins.py |
|
15 |
0 |
0 |
|
100.00% |
| ase / utils / ptable.py |
|
24 |
0 |
0 |
|
100.00% |
| ase / utils / structure_comparator.py |
|
293 |
15 |
0 |
|
94.88% |
| ase / utils / timing.py |
|
112 |
16 |
0 |
|
85.71% |
| ase / utils / xrdebye.py |
|
125 |
22 |
0 |
|
82.40% |
| ase / vibrations / __init__.py |
|
4 |
0 |
0 |
|
100.00% |
| ase / vibrations / albrecht.py |
|
285 |
29 |
0 |
|
89.82% |
| ase / vibrations / data.py |
|
180 |
3 |
0 |
|
98.33% |
| ase / vibrations / franck_condon.py |
|
242 |
9 |
0 |
|
96.28% |
| ase / vibrations / infrared.py |
|
127 |
63 |
0 |
|
50.39% |
| ase / vibrations / pickle2json.py |
|
30 |
5 |
2 |
|
83.33% |
| ase / vibrations / placzek.py |
|
96 |
3 |
0 |
|
96.88% |
| ase / vibrations / raman.py |
|
190 |
20 |
0 |
|
89.47% |
| ase / vibrations / resonant_raman.py |
|
311 |
108 |
0 |
|
65.27% |
| ase / vibrations / vibrations.py |
|
288 |
30 |
0 |
|
89.58% |
| ase / visualize / __init__.py |
|
12 |
4 |
0 |
|
66.67% |
| ase / visualize / mlab.py |
|
74 |
64 |
2 |
|
13.51% |
| ase / visualize / ngl.py |
|
57 |
49 |
0 |
|
14.04% |
| ase / visualize / paraview_script.py |
|
17 |
16 |
2 |
|
5.88% |
| ase / visualize / plot.py |
|
36 |
4 |
0 |
|
88.89% |
| ase / visualize / sage.py |
|
18 |
14 |
0 |
|
22.22% |
| ase / visualize / viewers.py |
|
121 |
21 |
2 |
|
82.64% |
| ase / visualize / x3d.py |
|
18 |
11 |
0 |
|
38.89% |