SOF-8067: charged defect notebook — relax the defective cell per charge, reuse references only on the same k-grid by VsevolodX · Pull Request #378 · mat3ra/api-examples

fix: stop re-exporting load_material from the top-level material module

VsevolodX

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claude

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489ba30

feat(SOF-7975): reuse a pristine reference only when it ran on the same k-grid

VsevolodX

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claude

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e4cebc2

feat(SOF-7975): find the relaxed pristine cell by its structure and k-grid, not by workflow name

VsevolodX

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claude

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7cc92ea

feat(SOF-7975): set the job time limit from a TIME_LIMIT parameter, 4 hours by default

VsevolodX

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claude

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5ca77d5

feat(SOF-7975): relax and submit per charge state, and wait on a running relaxation instead of duplicating it

VsevolodX

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claude

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50a5358

feat(SOF-7975): treat the platform default k-grid as its own grid when reusing jobs

VsevolodX

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bfe27aa

fix(SOF-7975): keep the defect formation energy notebook neutral

VsevolodX

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claude

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78044e0

fix(SOF-7975): resolve SCF_KGRID = None to the platform default grid, keep the notebook's cell layout, tag the defect relaxation

VsevolodX

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claude

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6724521

fix(SOF-7975): take the neutral notebook's pristine total energy from a job on the defect job's k-grid

VsevolodX

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claude

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c4408f6

fix(SOF-7975): set SCF_KGRID explicitly in both defect formation energy notebooks, with no platform-default grid

VsevolodX

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claude

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f1cec34

feat(SOF-7975): chemical-potential references in both defect formation energy notebooks

VsevolodX

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claude

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f1ab0f9

fix(SOF-7975): resolve chemical-potential references before the defect job, from this account's Total Energy jobs

VsevolodX

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claude

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b6e8866

feat(SOF-7975): chemical potentials as typed inputs, formation energy printed and plotted per condition

VsevolodX

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claude

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11b5a17

fix(SOF-7975): label the chemical-potential plot by its combination of delta mu, define the inputs, move the helpers to defect_analysis

VsevolodX

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claude

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a753cfc

fix(SOF-7975): flat CHEMICAL_POTENTIALS, print the elemental references the job used, draw one line from delta mu = 0

VsevolodX

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claude

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07182b0

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SOF-8067: charged defect notebook — relax the defective cell per charge, reuse references only on the same k-grid - #378

SOF-8067: charged defect notebook — relax the defective cell per charge, reuse references only on the same k-grid #378
VsevolodX merged 18 commits into
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feature/SOF-8067

Commits on Sep 28, 2026

feat(SOF-7975): optionally relax each defective supercell in its charge state before its SCF

Commits on Sep 29, 2026

fix: stop re-exporting load_material from the top-level material module

feat(SOF-7975): reuse a pristine reference only when it ran on the same k-grid

feat(SOF-7975): find the relaxed pristine cell by its structure and k-grid, not by workflow name

feat(SOF-7975): set the job time limit from a TIME_LIMIT parameter, 4 hours by default

feat(SOF-7975): relax and submit per charge state, and wait on a running relaxation instead of duplicating it

feat(SOF-7975): treat the platform default k-grid as its own grid when reusing jobs

fix(SOF-7975): keep the defect formation energy notebook neutral

fix(SOF-7975): resolve SCF_KGRID = None to the platform default grid, keep the notebook's cell layout, tag the defect relaxation

fix(SOF-7975): take the neutral notebook's pristine total energy from a job on the defect job's k-grid

fix(SOF-7975): set SCF_KGRID explicitly in both defect formation energy notebooks, with no platform-default grid

feat(SOF-7975): chemical-potential references in both defect formation energy notebooks

fix(SOF-7975): resolve chemical-potential references before the defect job, from this account's Total Energy jobs

feat(SOF-7975): chemical potentials as typed inputs, formation energy printed and plotted per condition

fix(SOF-7975): label the chemical-potential plot by its combination of delta mu, define the inputs, move the helpers to defect_analysis

fix(SOF-7975): flat CHEMICAL_POTENTIALS, print the elemental references the job used, draw one line from delta mu = 0

Commits on Sep 30, 2026

fix(SOF-7975): the charged relaxation as a function next to the defect workflow, the job result read in the library

fix(SOF-7975): generic defaults, PRISTINE_NAME "Si" by Standata first match, SCF_KGRID None reads the pristine job's grid