import { AtomicConstraintsSchema, BasisSchema, MaterialSchema } from "@mat3ra/esse/dist/js/types"; import fs from "fs"; import path from "path"; // TODO: use @mat3ra/standata import AsGeBasis_JSON from "../fixtures/AsGe-basis.json"; import atomicConstraints_JSON from "../fixtures/atomic-constraints.json"; import C2H4_JSON from "../fixtures/C2H4.json"; import C2H4Translated_JSON from "../fixtures/C2H4-translated.json"; import FeLiSiBasis_JSON from "../fixtures/FeLiSi-basis.json"; import FeO_JSON from "../fixtures/FeO.json"; import Ge2Basis_JSON from "../fixtures/Ge2-basis.json"; import Graphene_JSON from "../fixtures/Graphene.json"; import H2HFinal_JSON from "../fixtures/H2+H-final.json"; import H2HImage_JSON from "../fixtures/H2+H-image.json"; import H2HInitial_JSON from "../fixtures/H2+H-initial.json"; import LiFeSiBasis_JSON from "../fixtures/LiFeSi-basis.json"; import LiFeSiBasisLabels_JSON from "../fixtures/LiFeSi-basis-labels.json"; import Na_JSON from "../fixtures/Na.json"; import Na4Cl4_JSON from "../fixtures/Na4Cl4.json"; import Na4Cl4Cartesian_JSON from "../fixtures/Na4Cl4-cartesian.json"; import NiHex_JSON from "../fixtures/Ni-hex.json"; import OSiBasis_JSON from "../fixtures/OSi-basis.json"; import SiSlab_JSON from "../fixtures/Si-slab.json"; import SiSlab100_JSON from "../fixtures/si-slab-100.json"; import SiSlab111Gamma120_JSON from "../fixtures/si-slab-111-0.5-vacuum-gamma-120.json"; import SiSlab111_JSON from "../fixtures/si-slab-111-0.5-vacuum-ratio.json"; import SiSlab111NoVacuum_JSON from "../fixtures/si-slab-111-0-vacuum.json"; import Silicon_JSON from "../fixtures/si-standata.json"; import SiSupercell_JSON from "../fixtures/Si-supercell.json"; import Si2Basis_JSON from "../fixtures/Si2-basis.json"; import Si2BasisRepeated_JSON from "../fixtures/Si2-basis-repeated.json"; import Zr1H23Zr1H1_JSON from "../fixtures/Zr1H23Zr1H1.json"; // Material const Silicon = Silicon_JSON as unknown as MaterialSchema; const SiSupercell = SiSupercell_JSON as unknown as MaterialSchema; const SiSlab = SiSlab_JSON as unknown as MaterialSchema; const SiSlab100 = SiSlab100_JSON as unknown as MaterialSchema; const SiSlab111 = SiSlab111_JSON as unknown as MaterialSchema; const SiSlab111Gamma120 = SiSlab111Gamma120_JSON as unknown as MaterialSchema; const SiSlab111NoVacuum = SiSlab111NoVacuum_JSON as unknown as MaterialSchema; const FeO = FeO_JSON as unknown as MaterialSchema; const Na4Cl4 = Na4Cl4_JSON as unknown as MaterialSchema; const Na4Cl4Cartesian = Na4Cl4Cartesian_JSON as unknown as MaterialSchema; const C2H4 = C2H4_JSON as unknown as MaterialSchema; const C2H4Translated = C2H4Translated_JSON as unknown as MaterialSchema; const Na = Na_JSON as unknown as MaterialSchema; const H2HInitial = H2HInitial_JSON as unknown as MaterialSchema; const H2HFinal = H2HFinal_JSON as unknown as MaterialSchema; const H2HImage = H2HImage_JSON as unknown as MaterialSchema; const Zr1H23Zr1H1 = Zr1H23Zr1H1_JSON as unknown as MaterialSchema; const Graphene = Graphene_JSON as unknown as MaterialSchema; const NiHex = NiHex_JSON as unknown as MaterialSchema; // Basis const Si2Basis = Si2Basis_JSON as BasisSchema; const Si2BasisRepeated = Si2BasisRepeated_JSON as BasisSchema; const OSiBasis = OSiBasis_JSON as BasisSchema; const Ge2Basis = Ge2Basis_JSON as BasisSchema; const AsGeBasis = AsGeBasis_JSON as BasisSchema; const FeLiSiBasis = FeLiSiBasis_JSON as BasisSchema; const LiFeSiBasis = LiFeSiBasis_JSON as BasisSchema; const LiFeSiBasisLabels = LiFeSiBasisLabels_JSON as BasisSchema; // Other const atomicConstraints = atomicConstraints_JSON as AtomicConstraintsSchema; export { // Silicon Silicon, SiSupercell, SiSlab, SiSlab100, SiSlab111, SiSlab111Gamma120, SiSlab111NoVacuum, Si2Basis, Si2BasisRepeated, // Other FeO, Na4Cl4, Na4Cl4Cartesian, C2H4, C2H4Translated, Na, OSiBasis, Ge2Basis, AsGeBasis, FeLiSiBasis, LiFeSiBasis, LiFeSiBasisLabels, atomicConstraints, H2HInitial, H2HFinal, H2HImage, Zr1H23Zr1H1, Graphene, NiHex, }; // NON-JSON export const FIXTURES_DIR = path.resolve(__dirname, "../fixtures"); // NON-JSON export const Na4Cl4Poscar = fs.readFileSync(path.join(FIXTURES_DIR, "Na4Cl4.poscar"), "utf8"); export const SiPWSCFInput = fs.readFileSync(path.join(FIXTURES_DIR, "Si-pwscf.in"), "utf8"); export const Zr1H23Zr1H1Poscar = fs.readFileSync( path.join(FIXTURES_DIR, "Zr1H23Zr1H1.poscar"), "utf8", ); export const H2OPoscar = fs.readFileSync(path.join(FIXTURES_DIR, "H2O.poscar"), "utf8"); export const GraphenePoscar = fs.readFileSync(path.join(FIXTURES_DIR, "Graphene.poscar"), "utf8"); export const NiHexPoscar = fs.readFileSync(path.join(FIXTURES_DIR, "Ni-hex.poscar"), "utf8");