rename Structure->PymatgenStructure

add .env.example showing how to store MP API key

.env.example

@@ -0,0 +1 @@
+VITE_MP_API_KEY=length-32-alpha-numeric

.gitignore

@@ -9,3 +9,9 @@ dist
 # screen recordings
 *.mp4
 coverage
+
+# secrets
+.env
+
+# needs server
+/src/routes/api

src/lib/Structure.svelte

@@ -1,9 +1,14 @@
 <script lang="ts">
   import { Canvas, OrbitControls, T } from '@threlte/core'
-  import { atomic_colors, atomic_radii, get_elements, type Structure } from './structure'
+  import {
+    atomic_colors,
+    atomic_radii,
+    get_elements,
+    type PymatgenStructure,
+  } from './structure'
 
   // output of pymatgen.core.Structure.as_dict()
-  export let structure: Structure | undefined = undefined
+  export let structure: PymatgenStructure | undefined = undefined
   // scale factor for atomic radii
   export let atom_radius: number = 0.5
   // whether to use the same radius for all atoms. if not, the radius will be

src/lib/StructureCard.svelte

@@ -1,8 +1,8 @@
 <script lang="ts">
   import { pretty_num } from './labels'
-  import { alphabetical_formula, density, type Structure } from './structure'
+  import { alphabetical_formula, density, type PymatgenStructure } from './structure'
 
-  export let structure: Structure
+  export let structure: PymatgenStructure
   export let title: string = ''
   export let fallback: string = ''
 

src/lib/structure.ts

@@ -29,13 +29,13 @@ export type Lattice = {
   volume: number
 }
 
-export type Structure = {
+export type PymatgenStructure = {
   charge: number
   lattice: Lattice
   sites: Site[]
 }
 
-export function get_elem_amount(structure: Structure) {
+export function get_elem_amount(structure: PymatgenStructure) {
   const elements: Record<ElementSymbol, number> = {}
   for (const site of structure.sites) {
     for (const species of site.species) {
@@ -50,7 +50,7 @@ export function get_elem_amount(structure: Structure) {
   return elements
 }
 
-export function alphabetical_formula(structure: Structure) {
+export function alphabetical_formula(structure: PymatgenStructure) {
   // concatenate elements in a pymatgen Structure followed by their amount in alphabetical order
   const elements = get_elem_amount(structure)
   const formula = []
@@ -76,7 +76,7 @@ export const atomic_weights = Object.fromEntries(
   element_data.map((el) => [el.symbol, el.atomic_mass])
 )
 
-export function get_elements(structure: Structure): ElementSymbol[] {
+export function get_elements(structure: PymatgenStructure): ElementSymbol[] {
   const elems = structure.sites.flatMap((site) =>
     site.species.map((sp) => sp.element)
   )
@@ -87,7 +87,7 @@ export function get_elements(structure: Structure): ElementSymbol[] {
 // to grams per cubic centimeter (g/cm^3)
 const uA3_to_gcm3 = 1.66053907
 
-export function density(structure: Structure, prec = `.2f`) {
+export function density(structure: PymatgenStructure, prec = `.2f`) {
   // calculate the density of a pymatgen Structure in
   const elements = get_elem_amount(structure)
   let mass = 0