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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -1,4 +1,11 @@ | ||
| { | ||
| "extends": ["@exabyte-io/eslint-config"], | ||
| "ignorePatterns": ["dist/"], | ||
| "settings": { | ||
| "import/resolver": { | ||
| "node": { | ||
| "extensions": [".js", ".jsx", ".ts", ".tsx"] | ||
| } | ||
| } | ||
| } | ||
| } | ||
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| Original file line number | Diff line number | Diff line change |
|---|---|---|
| @@ -0,0 +1,80 @@ | ||
| import { | ||
| JobContextMixin, | ||
| MaterialContextMixin, | ||
| MethodDataContextMixin, | ||
| WorkflowContextMixin, | ||
| } from "@exabyte-io/code.js/dist/context"; | ||
| import { Made } from "@exabyte-io/made.js"; | ||
| import { PERIODIC_TABLE } from "@exabyte-io/periodic-table.js"; | ||
| import lodash from "lodash"; | ||
| import { mix } from "mixwith"; | ||
| import _ from "underscore"; | ||
| import s from "underscore.string"; | ||
|
|
||
| import { ExecutableContextProvider } from "../../providers.ts"; | ||
|
|
||
| export class NWChemTotalEnergyContextProvider extends mix(ExecutableContextProvider).with( | ||
| MaterialContextMixin, | ||
| MethodDataContextMixin, | ||
| WorkflowContextMixin, | ||
| JobContextMixin, | ||
| ) { | ||
| static Material = Made.Material; | ||
|
|
||
| get atomSymbols() { | ||
| return this.material.Basis.uniqueElements; | ||
| } | ||
|
|
||
| get atomicPositionsWithoutConstraints() { | ||
| return this.material.Basis.atomicPositions; | ||
| } | ||
|
|
||
| get atomicPositions() { | ||
| return this.material.Basis.atomicPositionsWithConstraints; | ||
| } | ||
|
|
||
| get cartesianAtomicPositions() { | ||
| return this.material.toCartesian(); | ||
| } | ||
|
|
||
| /* | ||
| * @NOTE: Overriding getData makes this provider "stateless", ie. delivering data from scratch each time and not | ||
| * considering the content of `this.data`, and `this.isEdited` field(s). | ||
| */ | ||
| getData() { | ||
| /* | ||
| TODO: Create ability for user to define CHARGE, MULT, BASIS and FUNCTIONAL parameters. | ||
| */ | ||
| const CHARGE = 0; | ||
| const MULT = 1; | ||
| const BASIS = "6-31G"; | ||
| const FUNCTIONAL = "B3LYP"; | ||
|
|
||
| return { | ||
| CHARGE, | ||
| MULT, | ||
| BASIS, | ||
| NAT: this.atomicPositions.length, | ||
| NTYP: this.atomSymbols.length, | ||
| ATOMIC_POSITIONS: this.atomicPositions.join("\n"), | ||
| ATOMIC_POSITIONS_WITHOUT_CONSTRAINTS: this.atomicPositionsWithoutConstraints.join("\n"), | ||
| ATOMIC_SPECIES: this.ATOMIC_SPECIES, | ||
| FUNCTIONAL, | ||
| CARTESIAN: this.cartesianAtomicPositions, | ||
| }; | ||
| } | ||
|
|
||
| get ATOMIC_SPECIES() { | ||
| return _.map(this.atomSymbols, (symbol) => { | ||
| return NWChemTotalEnergyContextProvider.symbolToAtomicSpecies(symbol); | ||
| }).join("\n"); | ||
| } | ||
|
|
||
| static symbolToAtomicSpecies(symbol, pseudo) { | ||
| const el = PERIODIC_TABLE[symbol]; | ||
| const filename = pseudo | ||
| ? lodash.get(pseudo, "filename", s.strRightBack(pseudo.path, "/")) | ||
| : ""; | ||
| return el ? s.sprintf("%s %f %s", symbol, el.atomic_mass, filename) : undefined; | ||
| } | ||
| } |
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