Skip to content

Commit

Permalink
feat: add PY docs assets
Browse files Browse the repository at this point in the history
  • Loading branch information
@timurbazhirov
timurbazhirov committed Dec 24, 2023
1 parent a2ff90a commit edcb0f9
Show file tree
Hide file tree
Showing 543 changed files with 73,057 additions and 0 deletions.
97 changes: 97 additions & 0 deletions docs/py/example/3pse/file/applications/espresso/7.2/pw.x.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,97 @@
{
"data": {
"&CELL": null,
"&CONTROL": {
"calculation": "scf",
"outdir": "{{ JOB_WORK_DIR }}/outdir",
"prefix": "__prefix__",
"pseudo_dir": "{{ JOB_WORK_DIR }}/pseudo",
"restart_mode": "from_scratch",
"title": "",
"tprnfor": true,
"tstress": true,
"verbosity": "low",
"wf_collect": true,
"wfcdir": "{{ JOB_WORK_DIR }}/outdir"
},
"&ELECTRONS": {
"diago_david_ndim": 4,
"diago_full_acc": true,
"diagonalization": "david",
"mixing_beta": 0.3,
"startingwfc": "atomic+random"
},
"&IONS": null,
"&SYSTEM": {
"Hubbard_occ": [
[
1,
1,
0.0
],
[
1,
2,
0.02
]
],
"degauss": 0.005,
"ecutrho": 200,
"ecutwfc": 40,
"ibrav": 0,
"nat": 2,
"ntyp": 2,
"occupations": "smearing",
"starting_magnetization": [
0.01,
0.02
]
},
"ATOMIC_SPECIES": {
"values": [
{
"Mass_X": 132.90543,
"PseudoPot_X": "Cs.upf",
"X": "Cs"
},
{
"Mass_X": 35.4527,
"PseudoPot_X": "Cl.upf",
"X": "Cl"
}
]
},
"CELL_PARAMETERS": {
"card_option": "angstrom",
"values": {
"v1": [
4.324582724,
0.0,
2.496799
],
"v2": [
1.441527575,
4.077255694,
2.496799
],
"v3": [
0.0,
0.0,
4.993598
]
}
},
"K_POINTS": {
"card_option": "automatic",
"values": {
"nk1": 2,
"nk2": 2,
"nk3": 2,
"sk1": 0,
"sk2": 0,
"sk3": 0
}
}
},
"path": "3pse/file/applications/espresso/7.2/pw.x"
}
22 changes: 22 additions & 0 deletions docs/py/example/core/abstract/2d_data.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,22 @@
{
"data": {
"xDataArray": [
0,
1,
2
],
"yDataSeries": [
[
0,
0.5,
1
],
[
0,
2.5,
5
]
]
},
"path": "core/abstract/2d_data"
}
29 changes: 29 additions & 0 deletions docs/py/example/core/abstract/2d_plot.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,29 @@
{
"data": {
"xAxis": {
"label": "kpoint index"
},
"xDataArray": [
0,
1,
2
],
"yAxis": {
"label": "eigenvalues",
"units": "eV"
},
"yDataSeries": [
[
0,
0.5,
1
],
[
0,
2.5,
5
]
]
},
"path": "core/abstract/2d_plot"
}
15 changes: 15 additions & 0 deletions docs/py/example/core/abstract/3d_grid.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,15 @@
{
"data": {
"dimensions": [
2,
2,
2
],
"shifts": [
0,
0,
0
]
},
"path": "core/abstract/3d_grid"
}
20 changes: 20 additions & 0 deletions docs/py/example/core/abstract/3d_tensor.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,20 @@
{
"data": [
[
1,
0,
0
],
[
0,
1,
0
],
[
0,
0,
1
]
],
"path": "core/abstract/3d_tensor"
}
20 changes: 20 additions & 0 deletions docs/py/example/core/abstract/3d_vector_basis.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,20 @@
{
"data": {
"a": [
5.0,
0.0,
0.0
],
"b": [
0.0,
5.0,
0.0
],
"c": [
0.0,
0.0,
5.0
]
},
"path": "core/abstract/3d_vector_basis"
}
8 changes: 8 additions & 0 deletions docs/py/example/core/abstract/point.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,8 @@
{
"data": [
0.0,
5.5,
0.0
],
"path": "core/abstract/point"
}
8 changes: 8 additions & 0 deletions docs/py/example/core/abstract/vector.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,8 @@
{
"data": [
1.0,
0.0,
0.0
],
"path": "core/abstract/vector"
}
15 changes: 15 additions & 0 deletions docs/py/example/core/primitive/1d_data_series.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,15 @@
{
"data": [
[
0,
0.5,
1
],
[
0,
2.5,
5
]
],
"path": "core/primitive/1d_data_series"
}
11 changes: 11 additions & 0 deletions docs/py/example/core/primitive/3d_lattice.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,11 @@
{
"data": {
"a": 5.14,
"alpha": 90.0,
"b": 5.14,
"beta": 90.0,
"c": 5.14,
"gamma": 90.0
},
"path": "core/primitive/3d_lattice"
}
8 changes: 8 additions & 0 deletions docs/py/example/core/primitive/array_of_3_booleans.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,8 @@
{
"data": [
true,
false,
false
],
"path": "core/primitive/array_of_3_booleans"
}
8 changes: 8 additions & 0 deletions docs/py/example/core/primitive/array_of_3_numbers.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,8 @@
{
"data": [
1.0,
0.0,
0.0
],
"path": "core/primitive/array_of_3_numbers"
}
11 changes: 11 additions & 0 deletions docs/py/example/core/primitive/array_of_ids.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,11 @@
{
"data": [
{
"id": 1
},
{
"id": 2
}
],
"path": "core/primitive/array_of_ids"
}
7 changes: 7 additions & 0 deletions docs/py/example/core/primitive/axis.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,7 @@
{
"data": {
"label": "energy",
"units": "eV"
},
"path": "core/primitive/axis"
}
6 changes: 6 additions & 0 deletions docs/py/example/core/primitive/scalar.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,6 @@
{
"data": {
"value": 0.1
},
"path": "core/primitive/scalar"
}
6 changes: 6 additions & 0 deletions docs/py/example/core/primitive/string.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,6 @@
{
"data": {
"value": "example string"
},
"path": "core/primitive/string"
}
12 changes: 12 additions & 0 deletions docs/py/example/core/reference.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,12 @@
{
"data": {
"_id": "nDAavgjrT5ezwFgod",
"owner": {
"_id": "HtxACY2wX4b2hS8Rv",
"cls": "Account",
"slug": "exabyte"
},
"title": "My Calculation"
},
"path": "core/reference"
}
41 changes: 41 additions & 0 deletions docs/py/example/core/reference/experiment.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,41 @@
{
"data": {
"authors": [
{
"affiliation": "Exabyte Inc.",
"first": "John",
"last": "Doe"
}
],
"conditions": [
{
"name": "pressure",
"scalar": [
{
"value": "1.2"
},
{
"value": "3.3"
}
],
"units": "kbar"
}
],
"method": "DFT",
"references": [
{
"authors": [
{
"affiliation": "Exabyte Inc.",
"first": "John",
"last": "Doe"
}
],
"doi": "10.1000/xyz123"
}
],
"timestamp": 141182979832,
"title": "Experiment 1"
},
"path": "core/reference/experiment"
}
15 changes: 15 additions & 0 deletions docs/py/example/core/reference/experiment/condition.json
View file
Original file line number Diff line number Diff line change
@@ -0,0 +1,15 @@
{
"data": {
"name": "pressure",
"scalar": [
{
"value": "1.2"
},
{
"value": "3.3"
}
],
"units": "kbar"
},
"path": "core/reference/experiment/condition"
}
Loading

0 comments on commit edcb0f9

Please sign in to comment.