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feature/SOF-8004 feat: add Custom Python Calculation notebook #360

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0f8a508
feat: add Custom Python Calculation notebook
VsevolodX Aug 20, 2026
32478b2
fix: install ipython for python unit tests
VsevolodX Aug 20, 2026
655dc29
fix: guard uploads against name collisions and missing assets
VsevolodX Aug 20, 2026
3048771
refactor: carry settings as an uploaded file, not a workflow unit
VsevolodX Aug 21, 2026
8b80381
refactor: drop the reuse section - the saved workflow is the reuse story
VsevolodX Aug 21, 2026
2424219
fix: name the actual conflict in the upload collision message
VsevolodX Aug 21, 2026
2cdcc4e
test: cover the file upload helper
VsevolodX Aug 21, 2026
4639db3
Merge remote-tracking branch 'origin/main' into feature/SOF-8004
VsevolodX Aug 21, 2026
8a326f4
refactor(notebook): strip the example-specific parameters from the de…
VsevolodX Aug 22, 2026
27dd1a0
fix(notebook): make the data-file contract explicit — UTF-8 text, rea…
VsevolodX Aug 22, 2026
9b7901e
feat(notebook): band structure with a user-uploaded pseudopotential
VsevolodX Aug 24, 2026
53b5506
fix(notebook): scope the pseudopotential substitution to the ATOMIC_S…
VsevolodX Aug 24, 2026
28b681c
fix(notebook): attach the io unit before saving, not by updating the …
VsevolodX Aug 24, 2026
77aee20
refactor(notebook): fold the pseudopotential example into custom_pyth…
VsevolodX Aug 24, 2026
71fc1a2
fix(notebook): anchor the pseudopotential substitution on the .upf ex…
VsevolodX Aug 24, 2026
0a724f3
feat(notebook): Custom Shell Calculation - the shell twin, with the p…
VsevolodX Aug 24, 2026
a815890
fix: source the user script by explicit path - POSIX dot searches PAT…
VsevolodX Aug 24, 2026
9e46823
fix(notebook): include the wrapped filename in the pseudopotential pr…
VsevolodX Aug 24, 2026
c516dae
refactor(notebook): a four-line default script
VsevolodX Aug 27, 2026
ade7afd
Merge remote-tracking branch 'origin/main' into feature/SOF-8004
VsevolodX Aug 27, 2026
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3 changes: 3 additions & 0 deletions other/materials_designer/uploads/Si.upf
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18 changes: 18 additions & 0 deletions other/materials_designer/uploads/radii.json
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Original file line number Diff line number Diff line change
@@ -0,0 +1,18 @@
{
"H": 0.31,
"C": 0.76,
"N": 0.71,
"O": 0.66,
"F": 0.57,
"Si": 1.11,
"P": 1.07,
"S": 1.05,
"Cl": 1.02,
"Ge": 1.2,
"As": 1.19,
"Se": 1.2,
"Br": 1.2,
"Ni": 1.24,
"Cu": 1.32,
"Au": 1.36
}
4 changes: 3 additions & 1 deletion other/materials_designer/workflows/Introduction.ipynb
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Expand Up @@ -105,7 +105,9 @@
"## 9. Custom\n",
"\n",
"### 9.1. Python / Shell\n",
"#### 9.1.1. Custom Python and Shell workflows. *(to be added)*\n"
"#### [9.1.1. Custom Python calculation.](custom_python_calculation.ipynb)\n",
"#### [9.1.2. Band structure with a custom pseudopotential.](band_structure_custom_pseudopotential.ipynb)\n",
"#### 9.1.3. Custom Shell calculation. *(to be added)*\n"
]
},
{
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