diff --git a/.eslintignore b/.eslintignore index 4be6e16..706a469 100644 --- a/.eslintignore +++ b/.eslintignore @@ -1 +1,2 @@ -dist/* \ No newline at end of file +dist/* +rollup.config.mjs diff --git a/.github/workflows/build-and-test.yml b/.github/workflows/build-and-test.yml index 508730d..1d54f3f 100644 --- a/.github/workflows/build-and-test.yml +++ b/.github/workflows/build-and-test.yml @@ -15,10 +15,10 @@ jobs: steps: - uses: actions/checkout@v3 - - name: Use Node.js v16 + - name: Use Node.js v18 uses: actions/setup-node@v3 with: - node-version: 16 + node-version: 18 - run: npm ci - run: npm run lint - run: npm run build diff --git a/ava.config.mjs b/ava.config.mjs deleted file mode 100644 index fdd5552..0000000 --- a/ava.config.mjs +++ /dev/null @@ -1,4 +0,0 @@ -export default { - files: ["test/**/*-spec.mjs"], - verbose: true -}; \ No newline at end of file diff --git a/dist/potprox.js b/dist/potprox.js index 672582d..299cf4f 100644 --- a/dist/potprox.js +++ b/dist/potprox.js @@ -917,6 +917,4 @@ https://amphiluke.github.io/potprox/ exports.Rydberg = Rydberg; exports.Varshni3 = Varshni3; - Object.defineProperty(exports, '__esModule', { value: true }); - })); diff --git a/dist/potprox.min.js b/dist/potprox.min.js index 1da20d5..1b3ba64 100644 --- a/dist/potprox.min.js +++ b/dist/potprox.min.js @@ -2,4 +2,4 @@ potprox v0.7.2 https://amphiluke.github.io/potprox/ */ -!function(t,r){"object"==typeof exports&&"undefined"!=typeof module?r(exports):"function"==typeof define&&define.amd?define(["exports"],r):r((t="undefined"!=typeof globalThis?globalThis:t||self).potprox={})}(this,(function(t){"use strict";class r{rSqr(t){let r=0,e=0;for(let{r:i,e:s}of t){r+=s;let t=s-this.at(i);e+=t*t}r/=t.length;let i=0;for(let{e:e}of t){let t=e-r;i+=t*t}return 1-e/i}*points({start:t=this.r0/2,end:r=2*this.r0,step:e=(r-t)/49}={}){let i=0,s=t,o=Math.sign(r-t);for(e=Math.abs(e)*o;(r-s)*o>=0;)yield{r:s,e:this.at(s),index:i},s=t+e*++i;return{r:r,e:this.at(r)}}}const e="Too little points. Approximation is impossible",i="Approximated data must be an array of points",s=t=>`The “${t}” parameter must be a finite number`,o=(t,r=0)=>`The “${t}” parameter must be greater than ${r}`,n="Distance must be a number",a="Distance mustn’t be less than 0";let h=new WeakMap;class w extends r{constructor({epsilon:t=1,sigma:r=1}={}){super(),h.set(this,{}),this.epsilon=t,this.sigma=r}static get type(){return"LennardJones"}static from(t){if(!Array.isArray(t))throw new TypeError(i);if(t.length<3)throw new Error(e);let r=0,s=0,o=0,n=0,a=0;for(let{r:e,e:i}of t)r+=Math.pow(e,-24),s+=Math.pow(e,-18),o+=i*Math.pow(e,-12),n+=Math.pow(e,-12),a+=i*Math.pow(e,-6);let h=(a-s*o/r)/(n-s*s/r),f=(o-s*h)/r,l=Math.pow(-f/h,1/6),p=f/(4*Math.pow(l,12));return new w({epsilon:p,sigma:l})}get epsilon(){return h.get(this).epsilon}set epsilon(t){if(!Number.isFinite(t))throw new TypeError(s("epsilon"));if(t<=0)throw new RangeError(o("epsilon"));h.get(this).epsilon=t}get sigma(){return h.get(this).sigma}set sigma(t){if(!Number.isFinite(t))throw new TypeError(s("sigma"));if(t<=0)throw new RangeError(o("sigma"));h.get(this).sigma=t}get r0(){return 1.122462048309373*this.sigma}set r0(t){this.sigma=t/1.122462048309373}at(t){if("number"!=typeof t)throw new TypeError(n);if(t<0)throw new RangeError(a);let{epsilon:r,sigma:e}=this;return 4*r*(Math.pow(e/t,12)-Math.pow(e/t,6))}toJSON(){return{type:w.type,epsilon:this.epsilon,sigma:this.sigma}}}let f=new WeakMap;class l extends r{constructor({d0:t=1,r0:r=1,a:e=2}={}){super(),f.set(this,{}),this.d0=t,this.r0=r,this.a=e}static get type(){return"Buckingham"}static fastFrom(t){if(!Array.isArray(t))throw new TypeError(i);if(t.length<3)throw new Error(e);t=t.slice().sort(((t,r)=>t.r-r.r));let r,s,o,n=Number.POSITIVE_INFINITY,a=1;for(let{r:r,e:e}of t)e=a||r.e<0||s.e<0));e++);if(r&&s&&r.r0){let r=1-t/a,e=Math.pow(a/t,6)/6;o=(e-r-Math.sqrt(e*e-2*r*e-r*r))/(r*r),Number.isFinite(o)||(o=void 0)}}return new l({d0:n,r0:a,a:o})}static from(t,{d0Conv:r=.001,r0Conv:e=.001,aConv:i=.001}={}){let s=this.fastFrom(t),{d0:o,r0:n,a:a}=s;const h=o*r,w=n*e,f=a*i;let l,p,g;do{let r=0,e=0,i=0,s=0,h=0,w=0,f=0,u=0,d=0;for(let{r:l,e:p}of t){let t=a*Math.pow(n/l,6),g=Math.exp(a*(1-l/n)),b=o/(a-6)*(6*g-t),m=b/o,y=o/(a-6)*(6*g*a*l/(n*n)-6*t/n),M=-o/((a-6)*(a-6))*(6*g-t)+o/(a-6)*(6*(1-l/n)*g-t/a);r+=m*m,e+=y*m,i+=M*m,s+=(b-p)*m,h+=y*y,w+=M*y,f+=(b-p)*y,u+=M*M,d+=(b-p)*M}g=-(s-r*f/e-(e-r*h/e)/(e-r*w/i)*(s-r*d/i))/(i-r*w/e-(i-r*u/i)*(e-r*h/e)/(e-r*w/i)),p=((i-r*w/e)*g+(s-r*f/e))/(r*h/e-e),l=(-e*p-i*g-s)/r,o+=l,n+=p,a+=g}while(Math.abs(l)>h&&Math.abs(p)>w&&Math.abs(g)>f);return s.d0=o,s.r0=n,s.a=a,s}get d0(){return f.get(this).d0}set d0(t){if(!Number.isFinite(t))throw new TypeError(s("d0"));if(t<=0)throw new RangeError(o("d0"));f.get(this).d0=t}get r0(){return f.get(this).r0}set r0(t){if(!Number.isFinite(t))throw new TypeError(s("r0"));if(t<=0)throw new RangeError(o("r0"));f.get(this).r0=t}get a(){return f.get(this).a}set a(t){if(!Number.isFinite(t))throw new TypeError(s("a"));if(t<=0)throw new RangeError(o("a"));f.get(this).a=t}at(t){if("number"!=typeof t)throw new TypeError(n);if(t<0)throw new RangeError(a);let{d0:r,r0:e,a:i}=this;return r/(i-6)*(6*Math.exp(i*(1-t/e))-i*Math.pow(e/t,6))}toJSON(){return{type:l.type,d0:this.d0,r0:this.r0,a:this.a}}}let p=new WeakMap;class g extends r{constructor({d0:t=1,r0:r=1,a:e=1}={}){super(),p.set(this,{}),this.d0=t,this.r0=r,this.a=e}static get type(){return"Morse"}static fastFrom(t){if(!Array.isArray(t))throw new TypeError(i);if(t.length<3)throw new Error(e);let r=Number.POSITIVE_INFINITY,s=1;for(let{r:e,e:i}of t)is?a=Math.log(1-t)/(s-e):eh&&Math.abs(p)>w&&Math.abs(g)>f);return s.d0=o,s.r0=n,s.a=a,s}get d0(){return p.get(this).d0}set d0(t){if(!Number.isFinite(t))throw new TypeError(s("d0"));if(t<=0)throw new RangeError(o("d0"));p.get(this).d0=t}get r0(){return p.get(this).r0}set r0(t){if(!Number.isFinite(t))throw new TypeError(s("r0"));if(t<=0)throw new RangeError(o("r0"));p.get(this).r0=t}get a(){return p.get(this).a}set a(t){if(!Number.isFinite(t))throw new TypeError(s("a"));if(t<=0)throw new RangeError(o("a"));p.get(this).a=t}at(t){if("number"!=typeof t)throw new TypeError(n);if(t<0)throw new RangeError(a);let{d0:r,r0:e,a:i}=this,s=1-Math.exp(i*(e-t));return r*s*s-r}toJSON(){return{type:g.type,d0:this.d0,r0:this.r0,a:this.a}}}let u=new WeakMap;class d extends r{constructor({d0:t=1,r0:r=1,b:e=2}={}){super(),u.set(this,{}),this.d0=t,this.r0=r,this.b=e}static get type(){return"Rydberg"}static fastFrom(t){if(!Array.isArray(t))throw new TypeError(i);if(t.length<3)throw new Error(e);t=t.slice().sort(((t,r)=>t.r-r.r));let r,s,o,n=Number.POSITIVE_INFINITY,a=1;for(let{r:r,e:e}of t)e=a||r.e<0||s.e<0));e++);if(r&&s&&r.r0&&(o=a/(a-t))}return new d({d0:n,r0:a,b:o})}static from(t,{d0Conv:r=.001,r0Conv:e=.001,bConv:i=.001}={}){let s=this.fastFrom(t),{d0:o,r0:n,b:a}=s;const h=o*r,w=n*e,f=a*i;let l,p,g;do{let r=0,e=0,i=0,s=0,h=0,w=0,f=0,u=0,d=0;for(let{r:l,e:p}of t){let t=a*(l/n-1),g=Math.exp(-t),b=-o*(1+t)*g,m=b/o,y=-o*a*l/(n*n)*g*t,M=o*t/a*g*t;r+=m*m,e+=y*m,i+=M*m,s+=(b-p)*m,h+=y*y,w+=M*y,f+=(b-p)*y,u+=M*M,d+=(b-p)*M}g=-(s-r*f/e-(e-r*h/e)/(e-r*w/i)*(s-r*d/i))/(i-r*w/e-(i-r*u/i)*(e-r*h/e)/(e-r*w/i)),p=((i-r*w/e)*g+(s-r*f/e))/(r*h/e-e),l=(-e*p-i*g-s)/r,o+=l,n+=p,a+=g}while(Math.abs(l)>h&&Math.abs(p)>w&&Math.abs(g)>f);return s.d0=o,s.r0=n,s.b=a,s}get d0(){return u.get(this).d0}set d0(t){if(!Number.isFinite(t))throw new TypeError(s("d0"));if(t<=0)throw new RangeError(o("d0"));u.get(this).d0=t}get r0(){return u.get(this).r0}set r0(t){if(!Number.isFinite(t))throw new TypeError(s("r0"));if(t<=0)throw new RangeError(o("r0"));u.get(this).r0=t}get b(){return u.get(this).b}set b(t){if(!Number.isFinite(t))throw new TypeError(s("b"));if(t<=1)throw new RangeError(o("b",1));u.get(this).b=t}at(t){if("number"!=typeof t)throw new TypeError(n);if(t<0)throw new RangeError(a);let{d0:r,r0:e,b:i}=this,s=i*(t-e)/e;return-r*(1+s)*Math.exp(-s)}toJSON(){return{type:d.type,d0:this.d0,r0:this.r0,b:this.b}}}let b=new WeakMap;class m extends r{constructor({d0:t=1,r0:r=1,b:e=1}={}){super(),b.set(this,{}),this.d0=t,this.r0=r,this.b=e}static get type(){return"Varshni3"}static fastFrom(t){if(!Array.isArray(t))throw new TypeError(i);if(t.length<3)throw new Error(e);let r=Number.POSITIVE_INFINITY,s=1;for(let{r:e,e:i}of t)is?a=Math.log(e/s*(1-t))/(s*s-e*e):eh&&Math.abs(p)>w&&Math.abs(g)>f);return s.d0=o,s.r0=n,s.b=a,s}get d0(){return b.get(this).d0}set d0(t){if(!Number.isFinite(t))throw new TypeError(s("d0"));if(t<=0)throw new RangeError(o("d0"));b.get(this).d0=t}get r0(){return b.get(this).r0}set r0(t){if(!Number.isFinite(t))throw new TypeError(s("r0"));if(t<=0)throw new RangeError(o("r0"));b.get(this).r0=t}get b(){return b.get(this).b}set b(t){if(!Number.isFinite(t))throw new TypeError(s("b"));if(t<=0)throw new RangeError(o("b"));b.get(this).b=t}at(t){if("number"!=typeof t)throw new TypeError(n);if(t<0)throw new RangeError(a);let{d0:r,r0:e,b:i}=this,s=1-e/t*Math.exp(i*(e*e-t*t));return r*s*s-r}toJSON(){return{type:m.type,d0:this.d0,r0:this.r0,b:this.b}}}t.Buckingham=l,t.LennardJones=w,t.Morse=g,t.Rydberg=d,t.Varshni3=m,Object.defineProperty(t,"__esModule",{value:!0})})); +!function(t,r){"object"==typeof exports&&"undefined"!=typeof module?r(exports):"function"==typeof define&&define.amd?define(["exports"],r):r((t="undefined"!=typeof globalThis?globalThis:t||self).potprox={})}(this,(function(t){"use strict";class r{rSqr(t){let r=0,e=0;for(let{r:i,e:s}of t){r+=s;let t=s-this.at(i);e+=t*t}r/=t.length;let i=0;for(let{e:e}of t){let t=e-r;i+=t*t}return 1-e/i}*points({start:t=this.r0/2,end:r=2*this.r0,step:e=(r-t)/49}={}){let i=0,s=t,o=Math.sign(r-t);for(e=Math.abs(e)*o;(r-s)*o>=0;)yield{r:s,e:this.at(s),index:i},s=t+e*++i;return{r:r,e:this.at(r)}}}const e="Too little points. Approximation is impossible",i="Approximated data must be an array of points",s=t=>`The “${t}” parameter must be a finite number`,o=(t,r=0)=>`The “${t}” parameter must be greater than ${r}`,n="Distance must be a number",a="Distance mustn’t be less than 0";let h=new WeakMap;class w extends r{constructor({epsilon:t=1,sigma:r=1}={}){super(),h.set(this,{}),this.epsilon=t,this.sigma=r}static get type(){return"LennardJones"}static from(t){if(!Array.isArray(t))throw new TypeError(i);if(t.length<3)throw new Error(e);let r=0,s=0,o=0,n=0,a=0;for(let{r:e,e:i}of t)r+=Math.pow(e,-24),s+=Math.pow(e,-18),o+=i*Math.pow(e,-12),n+=Math.pow(e,-12),a+=i*Math.pow(e,-6);let h=(a-s*o/r)/(n-s*s/r),f=(o-s*h)/r,l=Math.pow(-f/h,1/6),p=f/(4*Math.pow(l,12));return new w({epsilon:p,sigma:l})}get epsilon(){return h.get(this).epsilon}set epsilon(t){if(!Number.isFinite(t))throw new TypeError(s("epsilon"));if(t<=0)throw new RangeError(o("epsilon"));h.get(this).epsilon=t}get sigma(){return h.get(this).sigma}set sigma(t){if(!Number.isFinite(t))throw new TypeError(s("sigma"));if(t<=0)throw new RangeError(o("sigma"));h.get(this).sigma=t}get r0(){return 1.122462048309373*this.sigma}set r0(t){this.sigma=t/1.122462048309373}at(t){if("number"!=typeof t)throw new TypeError(n);if(t<0)throw new RangeError(a);let{epsilon:r,sigma:e}=this;return 4*r*(Math.pow(e/t,12)-Math.pow(e/t,6))}toJSON(){return{type:w.type,epsilon:this.epsilon,sigma:this.sigma}}}let f=new WeakMap;class l extends r{constructor({d0:t=1,r0:r=1,a:e=2}={}){super(),f.set(this,{}),this.d0=t,this.r0=r,this.a=e}static get type(){return"Buckingham"}static fastFrom(t){if(!Array.isArray(t))throw new TypeError(i);if(t.length<3)throw new Error(e);t=t.slice().sort(((t,r)=>t.r-r.r));let r,s,o,n=Number.POSITIVE_INFINITY,a=1;for(let{r:r,e:e}of t)e=a||r.e<0||s.e<0));e++);if(r&&s&&r.r0){let r=1-t/a,e=Math.pow(a/t,6)/6;o=(e-r-Math.sqrt(e*e-2*r*e-r*r))/(r*r),Number.isFinite(o)||(o=void 0)}}return new l({d0:n,r0:a,a:o})}static from(t,{d0Conv:r=.001,r0Conv:e=.001,aConv:i=.001}={}){let s=this.fastFrom(t),{d0:o,r0:n,a:a}=s;const h=o*r,w=n*e,f=a*i;let l,p,g;do{let r=0,e=0,i=0,s=0,h=0,w=0,f=0,u=0,b=0;for(let{r:l,e:p}of t){let t=a*Math.pow(n/l,6),g=Math.exp(a*(1-l/n)),d=o/(a-6)*(6*g-t),m=d/o,y=o/(a-6)*(6*g*a*l/(n*n)-6*t/n),E=-o/((a-6)*(a-6))*(6*g-t)+o/(a-6)*(6*(1-l/n)*g-t/a);r+=m*m,e+=y*m,i+=E*m,s+=(d-p)*m,h+=y*y,w+=E*y,f+=(d-p)*y,u+=E*E,b+=(d-p)*E}g=-(s-r*f/e-(e-r*h/e)/(e-r*w/i)*(s-r*b/i))/(i-r*w/e-(i-r*u/i)*(e-r*h/e)/(e-r*w/i)),p=((i-r*w/e)*g+(s-r*f/e))/(r*h/e-e),l=(-e*p-i*g-s)/r,o+=l,n+=p,a+=g}while(Math.abs(l)>h&&Math.abs(p)>w&&Math.abs(g)>f);return s.d0=o,s.r0=n,s.a=a,s}get d0(){return f.get(this).d0}set d0(t){if(!Number.isFinite(t))throw new TypeError(s("d0"));if(t<=0)throw new RangeError(o("d0"));f.get(this).d0=t}get r0(){return f.get(this).r0}set r0(t){if(!Number.isFinite(t))throw new TypeError(s("r0"));if(t<=0)throw new RangeError(o("r0"));f.get(this).r0=t}get a(){return f.get(this).a}set a(t){if(!Number.isFinite(t))throw new TypeError(s("a"));if(t<=0)throw new RangeError(o("a"));f.get(this).a=t}at(t){if("number"!=typeof t)throw new TypeError(n);if(t<0)throw new RangeError(a);let{d0:r,r0:e,a:i}=this;return r/(i-6)*(6*Math.exp(i*(1-t/e))-i*Math.pow(e/t,6))}toJSON(){return{type:l.type,d0:this.d0,r0:this.r0,a:this.a}}}let p=new WeakMap;class g extends r{constructor({d0:t=1,r0:r=1,a:e=1}={}){super(),p.set(this,{}),this.d0=t,this.r0=r,this.a=e}static get type(){return"Morse"}static fastFrom(t){if(!Array.isArray(t))throw new TypeError(i);if(t.length<3)throw new Error(e);let r=Number.POSITIVE_INFINITY,s=1;for(let{r:e,e:i}of t)is?a=Math.log(1-t)/(s-e):eh&&Math.abs(p)>w&&Math.abs(g)>f);return s.d0=o,s.r0=n,s.a=a,s}get d0(){return p.get(this).d0}set d0(t){if(!Number.isFinite(t))throw new TypeError(s("d0"));if(t<=0)throw new RangeError(o("d0"));p.get(this).d0=t}get r0(){return p.get(this).r0}set r0(t){if(!Number.isFinite(t))throw new TypeError(s("r0"));if(t<=0)throw new 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"https://registry.npmjs.org/yocto-queue/-/yocto-queue-0.1.0.tgz", + "integrity": "sha512-rVksvsnNCdJ/ohGc6xgPwyN8eheCxsiLM8mxuE/t/mOVqJewPuO1miLpTHQiRgTKCLexL4MeAFVagts7HmNZ2Q==", "dev": true } } diff --git a/package.json b/package.json index 1132767..c141e08 100644 --- a/package.json +++ b/package.json @@ -7,10 +7,13 @@ "scripts": { "prepare": "husky install", "lint": "eslint src/**/*.mjs test/**/*.mjs", - "test": "ava", + "test": "node --test test/potprox.test.mjs test/potentials/", "build": "rollup -c" }, - "files": ["dist", "src"], + "files": [ + "dist", + "src" + ], "repository": { "type": "git", "url": "git+https://github.com/Amphiluke/potprox.git" @@ -30,10 +33,9 @@ }, "homepage": "https://amphiluke.github.io/potprox/", "devDependencies": { - "ava": "^4.3.1", - "eslint": "^8.20.0", - "husky": "^8.0.1", - "rollup": "^2.77.0", - "rollup-plugin-terser": "^7.0.2" + "@rollup/plugin-terser": "^0.4.0", + "eslint": "^8.33.0", + "husky": "^8.0.3", + "rollup": "^3.12.0" } } diff --git a/rollup.config.js b/rollup.config.mjs similarity index 84% rename from rollup.config.js rename to rollup.config.mjs index d075fd1..d34009c 100644 --- a/rollup.config.js +++ b/rollup.config.mjs @@ -1,5 +1,5 @@ -import {terser} from "rollup-plugin-terser"; -import pkg from "./package.json"; +import terser from "@rollup/plugin-terser"; +import pkg from "./package.json" assert {type: "json"}; function getConfig({format = "umd", minify = false} = {}) { let config = { @@ -15,7 +15,6 @@ function getConfig({format = "umd", minify = false} = {}) { config.plugins = [ terser({ output: {comments: /^!/}, - module: format === "es" }) ]; } diff --git a/test/potentials/buckingham-spec.mjs b/test/potentials/buckingham-spec.mjs deleted file mode 100644 index a5ecd91..0000000 --- a/test/potentials/buckingham-spec.mjs +++ /dev/null @@ -1,50 +0,0 @@ -import test from "ava"; -import {Buckingham} from "../../dist/potprox.mjs"; -import potentialData from "../helpers/potential-data.mjs"; -import utils from "../helpers/utils.mjs"; - -test("`d0` parameter validation", t => { - t.throws(() => new Buckingham({d0: ""}), {instanceOf: TypeError}); - t.throws(() => new Buckingham({d0: -1}), {instanceOf: RangeError}); - let buckingham = new Buckingham({d0: 1}); - t.throws(() => buckingham.d0 = "2", {instanceOf: TypeError}); - t.is(buckingham.d0, 1); - t.throws(() => buckingham.d0 = 0, {instanceOf: RangeError}); - t.is(buckingham.d0, 1); -}); - -test("`r0` parameter validation", t => { - t.throws(() => new Buckingham({r0: ""}), {instanceOf: TypeError}); - t.throws(() => new Buckingham({r0: -1}), {instanceOf: RangeError}); - let buckingham = new Buckingham({r0: 1}); - t.throws(() => buckingham.r0 = "2", {instanceOf: TypeError}); - t.is(buckingham.r0, 1); - t.throws(() => buckingham.r0 = 0, {instanceOf: RangeError}); - t.is(buckingham.r0, 1); -}); - -test("`a` parameter validation", t => { - t.throws(() => new Buckingham({a: ""}), {instanceOf: TypeError}); - t.throws(() => new Buckingham({a: -1}), {instanceOf: RangeError}); - let buckingham = new Buckingham({a: 2}); - t.throws(() => buckingham.a = "3", {instanceOf: TypeError}); - t.is(buckingham.a, 2); - t.throws(() => buckingham.a = 0, {instanceOf: RangeError}); - t.is(buckingham.a, 2); -}); - -test("Test potential data fitting", t => { - let buckingham = Buckingham.from(potentialData.get("ab initio").data); - let testParams = potentialData.get("Buckingham").params; - t.true(utils.equal(buckingham.d0, testParams.d0)); - t.true(utils.equal(buckingham.r0, testParams.r0)); - t.true(utils.equal(buckingham.a, testParams.a)); -}); - -test("Potential value estimation for the given distance", t => { - let testParams = potentialData.get("Buckingham").params; - let buckingham = new Buckingham(testParams); - t.throws(() => buckingham.at("1"), {instanceOf: TypeError}); - t.throws(() => buckingham.at(-0.1), {instanceOf: RangeError}); - t.true(utils.equal(buckingham.at(testParams.r0), -testParams.d0)); -}); \ No newline at end of file diff --git a/test/potentials/buckingham.test.mjs b/test/potentials/buckingham.test.mjs new file mode 100644 index 0000000..6244244 --- /dev/null +++ b/test/potentials/buckingham.test.mjs @@ -0,0 +1,51 @@ +import test from "node:test"; +import assert from "node:assert/strict"; +import {Buckingham} from "../../dist/potprox.mjs"; +import potentialData from "../helpers/potential-data.mjs"; +import utils from "../helpers/utils.mjs"; + +test("`d0` parameter validation", () => { + assert.throws(() => new Buckingham({d0: ""}), TypeError); + assert.throws(() => new Buckingham({d0: -1}), RangeError); + let buckingham = new Buckingham({d0: 1}); + assert.throws(() => buckingham.d0 = "2", TypeError); + assert.strictEqual(buckingham.d0, 1); + assert.throws(() => buckingham.d0 = 0, RangeError); + assert.strictEqual(buckingham.d0, 1); +}); + +test("`r0` parameter validation", () => { + assert.throws(() => new Buckingham({r0: ""}), TypeError); + assert.throws(() => new Buckingham({r0: -1}), RangeError); + let buckingham = new Buckingham({r0: 1}); + assert.throws(() => buckingham.r0 = "2", TypeError); + assert.strictEqual(buckingham.r0, 1); + assert.throws(() => buckingham.r0 = 0, RangeError); + assert.strictEqual(buckingham.r0, 1); +}); + +test("`a` parameter validation", () => { + assert.throws(() => new Buckingham({a: ""}), TypeError); + assert.throws(() => new Buckingham({a: -1}), RangeError); + let buckingham = new Buckingham({a: 2}); + assert.throws(() => buckingham.a = "3", TypeError); + assert.strictEqual(buckingham.a, 2); + assert.throws(() => buckingham.a = 0, RangeError); + assert.strictEqual(buckingham.a, 2); +}); + +test("Test potential data fitting", () => { + let buckingham = Buckingham.from(potentialData.get("ab initio").data); + let testParams = potentialData.get("Buckingham").params; + assert.ok(utils.equal(buckingham.d0, testParams.d0)); + assert.ok(utils.equal(buckingham.r0, testParams.r0)); + assert.ok(utils.equal(buckingham.a, testParams.a)); +}); + +test("Potential value estimation for the given distance", () => { + let testParams = potentialData.get("Buckingham").params; + let buckingham = new Buckingham(testParams); + assert.throws(() => buckingham.at("1"), TypeError); + assert.throws(() => buckingham.at(-0.1), RangeError); + assert.ok(utils.equal(buckingham.at(testParams.r0), -testParams.d0)); +}); diff --git a/test/potentials/common-spec.mjs b/test/potentials/common.test.mjs similarity index 57% rename from test/potentials/common-spec.mjs rename to test/potentials/common.test.mjs index 1b3912c..e9e5a9e 100644 --- a/test/potentials/common-spec.mjs +++ b/test/potentials/common.test.mjs @@ -1,71 +1,72 @@ -import test from "ava"; +import test from "node:test"; +import assert from "node:assert/strict"; import * as potprox from "../../dist/potprox.mjs"; import potentialData from "../helpers/potential-data.mjs"; import utils from "../helpers/utils.mjs"; -test("Every potential class has static read-only property `type`", t => { +test("Every potential class has static read-only property `type`", () => { Object.values(potprox).forEach(PotentialClass => { - t.true(typeof PotentialClass.type === "string"); - t.throws(() => PotentialClass.type = "", {instanceOf: TypeError}); + assert.ok(typeof PotentialClass.type === "string"); + assert.throws(() => PotentialClass.type = "", TypeError); }); }); -test("Every potential class has static method property `from`", t => { +test("Every potential class has static method property `from`", () => { Object.values(potprox).forEach(PotentialClass => { - t.true(typeof PotentialClass.from === "function"); + assert.ok(typeof PotentialClass.from === "function"); }); }); -test("Every potential class has method `at`", t => { +test("Every potential class has method `at`", () => { Object.values(potprox).forEach(PotentialClass => { - t.true(typeof PotentialClass.prototype.at === "function"); + assert.ok(typeof PotentialClass.prototype.at === "function"); }); }); -test("Every potential class has method `toJSON`", t => { +test("Every potential class has method `toJSON`", () => { Object.values(potprox).forEach(PotentialClass => { - t.true(typeof PotentialClass.prototype.toJSON === "function"); + assert.ok(typeof PotentialClass.prototype.toJSON === "function"); }); }); -test("Every potential class provides default potential parameters", t => { +test("Every potential class provides default potential parameters", () => { Object.values(potprox).forEach(PotentialClass => { - t.notThrows(() => new PotentialClass()); - t.notThrows(() => new PotentialClass({})); + assert.doesNotThrow(() => new PotentialClass()); + assert.doesNotThrow(() => new PotentialClass({})); let potentialData = new PotentialClass({}).toJSON(); - t.true(Object.values(potentialData).every(value => value !== undefined)); + assert.ok(Object.values(potentialData).every(value => value !== undefined)); }); }); -test("Every potential instance is JSON-serializable", t => { +test("Every potential instance is JSON-serializable", () => { Object.values(potprox).forEach(PotentialClass => { let potentialInstance = new PotentialClass(); let json = JSON.stringify(potentialInstance); let potentialInstanceCopy = new PotentialClass(JSON.parse(json)); - t.deepEqual(potentialInstance.toJSON(), potentialInstanceCopy.toJSON()); + assert.deepStrictEqual(potentialInstance.toJSON(), potentialInstanceCopy.toJSON()); }); }); -test("Check `rSqr` for test potential data", t => { +test("Check `rSqr` for test potential data", () => { let data = potentialData.get("ab initio").data; Object.values(potprox).forEach(PotentialClass => { let potential = PotentialClass.from(data); let rSqr = potential.rSqr(data, potential); - t.is(typeof rSqr, "number"); - t.true(rSqr > 0.98 && rSqr <= 1.0); + assert.strictEqual(typeof rSqr, "number"); + assert.ok(rSqr > 0.98 && rSqr <= 1.0); }); }); -test("`rSqr` is equal to 1 for perfectly fitted data", t => { +test("`rSqr` is equal to 1 for perfectly fitted data", () => { potentialData.forEach((data, type) => { if (data.params) { let rSqr = new potprox[type](data.params).rSqr(data.data); - t.true(utils.equal(rSqr, 1)); + assert.ok(utils.equal(rSqr, 1)); } }); }); -test("`points` generates expected number of points in the given range", t => { +test("`points` generates expected number of points in the given range", () => { Object.values(potprox).forEach(PotentialClass => { let potential = new PotentialClass(); let start = potential.r0 / 3; @@ -73,14 +74,14 @@ test("`points` generates expected number of points in the given range", t => { let count = 15; let step = (end - start) / (count - 1); let points = [...potential.points({start, end, step})]; - t.is(points.length, count); - t.is(points[0].r, start); - t.is(points[points.length - 1].r, end); - t.true(points.every(point => point.r >= start && point.r <= end)); + assert.strictEqual(points.length, count); + assert.strictEqual(points[0].r, start); + assert.strictEqual(points[points.length - 1].r, end); + assert.ok(points.every(point => point.r >= start && point.r <= end)); }); }); -test("`points` generates correct data", t => { +test("`points` generates correct data", () => { Object.values(potprox).forEach(PotentialClass => { let potential = new PotentialClass(); let start = potential.r0 * 2; @@ -89,9 +90,9 @@ test("`points` generates correct data", t => { let step = (end - start) / (count - 1); let i = 0; for (let {r, e, index} of potential.points({start, end, step})) { - t.is(index, i); - t.is(r, start + step * i); - t.is(e, potential.at(r)); + assert.strictEqual(index, i); + assert.strictEqual(r, start + step * i); + assert.strictEqual(e, potential.at(r)); i++; } }); diff --git a/test/potentials/lennard-jones-spec.mjs b/test/potentials/lennard-jones-spec.mjs deleted file mode 100644 index aac6b39..0000000 --- a/test/potentials/lennard-jones-spec.mjs +++ /dev/null @@ -1,39 +0,0 @@ -import test from "ava"; -import {LennardJones} from "../../dist/potprox.mjs"; -import potentialData from "../helpers/potential-data.mjs"; -import utils from "../helpers/utils.mjs"; - -test("`epsilon` parameter validation", t => { - t.throws(() => new LennardJones({epsilon: ""}), {instanceOf: TypeError}); - t.throws(() => new LennardJones({epsilon: -1}), {instanceOf: RangeError}); - let lennardJones = new LennardJones({epsilon: 1}); - t.throws(() => lennardJones.epsilon = "2", {instanceOf: TypeError}); - t.is(lennardJones.epsilon, 1); - t.throws(() => lennardJones.epsilon = 0, {instanceOf: RangeError}); - t.is(lennardJones.epsilon, 1); -}); - -test("`sigma` parameter validation", t => { - t.throws(() => new LennardJones({sigma: ""}), {instanceOf: TypeError}); - t.throws(() => new LennardJones({sigma: -1}), {instanceOf: RangeError}); - let lennardJones = new LennardJones({sigma: 1}); - t.throws(() => lennardJones.sigma = "2", {instanceOf: TypeError}); - t.is(lennardJones.sigma, 1); - t.throws(() => lennardJones.sigma = 0, {instanceOf: RangeError}); - t.is(lennardJones.sigma, 1); -}); - -test("Test potential data fitting", t => { - let lennardJones = LennardJones.from(potentialData.get("ab initio").data); - let testParams = potentialData.get("LennardJones").params; - t.true(utils.equal(lennardJones.epsilon, testParams.epsilon)); - t.true(utils.equal(lennardJones.sigma, testParams.sigma)); -}); - -test("Potential value estimation for the given distance", t => { - let testParams = potentialData.get("LennardJones").params; - let lennardJones = new LennardJones(testParams); - t.throws(() => lennardJones.at("1"), {instanceOf: TypeError}); - t.throws(() => lennardJones.at(-0.1), {instanceOf: RangeError}); - t.true(utils.equal(lennardJones.at(testParams.sigma), 0)); -}); \ No newline at end of file diff --git a/test/potentials/lennard-jones.test.mjs b/test/potentials/lennard-jones.test.mjs new file mode 100644 index 0000000..00a6280 --- /dev/null +++ b/test/potentials/lennard-jones.test.mjs @@ -0,0 +1,40 @@ +import test from "node:test"; +import assert from "node:assert/strict"; +import {LennardJones} from "../../dist/potprox.mjs"; +import potentialData from "../helpers/potential-data.mjs"; +import utils from "../helpers/utils.mjs"; + +test("`epsilon` parameter validation", () => { + assert.throws(() => new LennardJones({epsilon: ""}), TypeError); + assert.throws(() => new LennardJones({epsilon: -1}), RangeError); + let lennardJones = new LennardJones({epsilon: 1}); + assert.throws(() => lennardJones.epsilon = "2", TypeError); + assert.strictEqual(lennardJones.epsilon, 1); + assert.throws(() => lennardJones.epsilon = 0, RangeError); + assert.strictEqual(lennardJones.epsilon, 1); +}); + +test("`sigma` parameter validation", () => { + assert.throws(() => new LennardJones({sigma: ""}), TypeError); + assert.throws(() => new LennardJones({sigma: -1}), RangeError); + let lennardJones = new LennardJones({sigma: 1}); + assert.throws(() => lennardJones.sigma = "2", TypeError); + assert.strictEqual(lennardJones.sigma, 1); + assert.throws(() => lennardJones.sigma = 0, RangeError); + assert.strictEqual(lennardJones.sigma, 1); +}); + +test("Test potential data fitting", () => { + let lennardJones = LennardJones.from(potentialData.get("ab initio").data); + let testParams = potentialData.get("LennardJones").params; + assert.ok(utils.equal(lennardJones.epsilon, testParams.epsilon)); + assert.ok(utils.equal(lennardJones.sigma, testParams.sigma)); +}); + +test("Potential value estimation for the given distance", () => { + let testParams = potentialData.get("LennardJones").params; + let lennardJones = new LennardJones(testParams); + assert.throws(() => lennardJones.at("1"), TypeError); + assert.throws(() => lennardJones.at(-0.1), RangeError); + assert.ok(utils.equal(lennardJones.at(testParams.sigma), 0)); +}); diff --git a/test/potentials/morse-spec.mjs b/test/potentials/morse-spec.mjs deleted file mode 100644 index 41f9f4f..0000000 --- a/test/potentials/morse-spec.mjs +++ /dev/null @@ -1,50 +0,0 @@ -import test from "ava"; -import {Morse} from "../../dist/potprox.mjs"; -import potentialData from "../helpers/potential-data.mjs"; -import utils from "../helpers/utils.mjs"; - -test("`d0` parameter validation", t => { - t.throws(() => new Morse({d0: ""}), {instanceOf: TypeError}); - t.throws(() => new Morse({d0: -1}), {instanceOf: RangeError}); - let morse = new Morse({d0: 1}); - t.throws(() => morse.d0 = "2", {instanceOf: TypeError}); - t.is(morse.d0, 1); - t.throws(() => morse.d0 = 0, {instanceOf: RangeError}); - t.is(morse.d0, 1); -}); - -test("`r0` parameter validation", t => { - t.throws(() => new Morse({r0: ""}), {instanceOf: TypeError}); - t.throws(() => new Morse({r0: -1}), {instanceOf: RangeError}); - let morse = new Morse({r0: 1}); - t.throws(() => morse.r0 = "2", {instanceOf: TypeError}); - t.is(morse.r0, 1); - t.throws(() => morse.r0 = 0, {instanceOf: RangeError}); - t.is(morse.r0, 1); -}); - -test("`a` parameter validation", t => { - t.throws(() => new Morse({a: ""}), {instanceOf: TypeError}); - t.throws(() => new Morse({a: -1}), {instanceOf: RangeError}); - let morse = new Morse({a: 2}); - t.throws(() => morse.a = "3", {instanceOf: TypeError}); - t.is(morse.a, 2); - t.throws(() => morse.a = 0, {instanceOf: RangeError}); - t.is(morse.a, 2); -}); - -test("Test potential data fitting", t => { - let morse = Morse.from(potentialData.get("ab initio").data); - let testParams = potentialData.get("Morse").params; - t.true(utils.equal(morse.d0, testParams.d0)); - t.true(utils.equal(morse.r0, testParams.r0)); - t.true(utils.equal(morse.a, testParams.a)); -}); - -test("Potential value estimation for the given distance", t => { - let testParams = potentialData.get("Morse").params; - let morse = new Morse(testParams); - t.throws(() => morse.at("1"), {instanceOf: TypeError}); - t.throws(() => morse.at(-0.1), {instanceOf: RangeError}); - t.true(utils.equal(morse.at(testParams.r0), -testParams.d0)); -}); \ No newline at end of file diff --git a/test/potentials/morse.test.mjs b/test/potentials/morse.test.mjs new file mode 100644 index 0000000..382f067 --- /dev/null +++ b/test/potentials/morse.test.mjs @@ -0,0 +1,51 @@ +import test from "node:test"; +import assert from "node:assert/strict"; +import {Morse} from "../../dist/potprox.mjs"; +import potentialData from "../helpers/potential-data.mjs"; +import utils from "../helpers/utils.mjs"; + +test("`d0` parameter validation", () => { + assert.throws(() => new Morse({d0: ""}), TypeError); + assert.throws(() => new Morse({d0: -1}), RangeError); + let morse = new Morse({d0: 1}); + assert.throws(() => morse.d0 = "2", TypeError); + assert.strictEqual(morse.d0, 1); + assert.throws(() => morse.d0 = 0, RangeError); + assert.strictEqual(morse.d0, 1); +}); + +test("`r0` parameter validation", () => { + assert.throws(() => new Morse({r0: ""}), TypeError); + assert.throws(() => new Morse({r0: -1}), RangeError); + let morse = new Morse({r0: 1}); + assert.throws(() => morse.r0 = "2", TypeError); + assert.strictEqual(morse.r0, 1); + assert.throws(() => morse.r0 = 0, RangeError); + assert.strictEqual(morse.r0, 1); +}); + +test("`a` parameter validation", () => { + assert.throws(() => new Morse({a: ""}), TypeError); + assert.throws(() => new Morse({a: -1}), RangeError); + let morse = new Morse({a: 2}); + assert.throws(() => morse.a = "3", TypeError); + assert.strictEqual(morse.a, 2); + assert.throws(() => morse.a = 0, RangeError); + assert.strictEqual(morse.a, 2); +}); + +test("Test potential data fitting", () => { + let morse = Morse.from(potentialData.get("ab initio").data); + let testParams = potentialData.get("Morse").params; + assert.ok(utils.equal(morse.d0, testParams.d0)); + assert.ok(utils.equal(morse.r0, testParams.r0)); + assert.ok(utils.equal(morse.a, testParams.a)); +}); + +test("Potential value estimation for the given distance", () => { + let testParams = potentialData.get("Morse").params; + let morse = new Morse(testParams); + assert.throws(() => morse.at("1"), TypeError); + assert.throws(() => morse.at(-0.1), RangeError); + assert.ok(utils.equal(morse.at(testParams.r0), -testParams.d0)); +}); diff --git a/test/potentials/rydberg-spec.mjs b/test/potentials/rydberg-spec.mjs deleted file mode 100644 index a9bcef8..0000000 --- a/test/potentials/rydberg-spec.mjs +++ /dev/null @@ -1,50 +0,0 @@ -import test from "ava"; -import {Rydberg} from "../../dist/potprox.mjs"; -import potentialData from "../helpers/potential-data.mjs"; -import utils from "../helpers/utils.mjs"; - -test("`d0` parameter validation", t => { - t.throws(() => new Rydberg({d0: ""}), {instanceOf: TypeError}); - t.throws(() => new Rydberg({d0: -1}), {instanceOf: RangeError}); - let rydberg = new Rydberg({d0: 1}); - t.throws(() => rydberg.d0 = "2", {instanceOf: TypeError}); - t.is(rydberg.d0, 1); - t.throws(() => rydberg.d0 = 0, {instanceOf: RangeError}); - t.is(rydberg.d0, 1); -}); - -test("`r0` parameter validation", t => { - t.throws(() => new Rydberg({r0: ""}), {instanceOf: TypeError}); - t.throws(() => new Rydberg({r0: -1}), {instanceOf: RangeError}); - let rydberg = new Rydberg({r0: 1}); - t.throws(() => rydberg.r0 = "2", {instanceOf: TypeError}); - t.is(rydberg.r0, 1); - t.throws(() => rydberg.r0 = 0, {instanceOf: RangeError}); - t.is(rydberg.r0, 1); -}); - -test("`b` parameter validation", t => { - t.throws(() => new Rydberg({b: ""}), {instanceOf: TypeError}); - t.throws(() => new Rydberg({b: -1}), {instanceOf: RangeError}); - let rydberg = new Rydberg({b: 2}); - t.throws(() => rydberg.b = "3", {instanceOf: TypeError}); - t.is(rydberg.b, 2); - t.throws(() => rydberg.b = 0, {instanceOf: RangeError}); - t.is(rydberg.b, 2); -}); - -test("Test potential data fitting", t => { - let rydberg = Rydberg.from(potentialData.get("ab initio").data); - let testParams = potentialData.get("Rydberg").params; - t.true(utils.equal(rydberg.d0, testParams.d0)); - t.true(utils.equal(rydberg.r0, testParams.r0)); - t.true(utils.equal(rydberg.b, testParams.b)); -}); - -test("Potential value estimation for the given distance", t => { - let testParams = potentialData.get("Rydberg").params; - let rydberg = new Rydberg(testParams); - t.throws(() => rydberg.at("1"), {instanceOf: TypeError}); - t.throws(() => rydberg.at(-0.1), {instanceOf: RangeError}); - t.true(utils.equal(rydberg.at(testParams.r0), -testParams.d0)); -}); \ No newline at end of file diff --git a/test/potentials/rydberg.test.mjs b/test/potentials/rydberg.test.mjs new file mode 100644 index 0000000..1002f3b --- /dev/null +++ b/test/potentials/rydberg.test.mjs @@ -0,0 +1,51 @@ +import test from "node:test"; +import assert from "node:assert/strict"; +import {Rydberg} from "../../dist/potprox.mjs"; +import potentialData from "../helpers/potential-data.mjs"; +import utils from "../helpers/utils.mjs"; + +test("`d0` parameter validation", () => { + assert.throws(() => new Rydberg({d0: ""}), TypeError); + assert.throws(() => new Rydberg({d0: -1}), RangeError); + let rydberg = new Rydberg({d0: 1}); + assert.throws(() => rydberg.d0 = "2", TypeError); + assert.strictEqual(rydberg.d0, 1); + assert.throws(() => rydberg.d0 = 0, RangeError); + assert.strictEqual(rydberg.d0, 1); +}); + +test("`r0` parameter validation", () => { + assert.throws(() => new Rydberg({r0: ""}), TypeError); + assert.throws(() => new Rydberg({r0: -1}), RangeError); + let rydberg = new Rydberg({r0: 1}); + assert.throws(() => rydberg.r0 = "2", TypeError); + assert.strictEqual(rydberg.r0, 1); + assert.throws(() => rydberg.r0 = 0, RangeError); + assert.strictEqual(rydberg.r0, 1); +}); + +test("`b` parameter validation", () => { + assert.throws(() => new Rydberg({b: ""}), TypeError); + assert.throws(() => new Rydberg({b: -1}), RangeError); + let rydberg = new Rydberg({b: 2}); + assert.throws(() => rydberg.b = "3", TypeError); + assert.strictEqual(rydberg.b, 2); + assert.throws(() => rydberg.b = 0, RangeError); + assert.strictEqual(rydberg.b, 2); +}); + +test("Test potential data fitting", () => { + let rydberg = Rydberg.from(potentialData.get("ab initio").data); + let testParams = potentialData.get("Rydberg").params; + assert.ok(utils.equal(rydberg.d0, testParams.d0)); + assert.ok(utils.equal(rydberg.r0, testParams.r0)); + assert.ok(utils.equal(rydberg.b, testParams.b)); +}); + +test("Potential value estimation for the given distance", () => { + let testParams = potentialData.get("Rydberg").params; + let rydberg = new Rydberg(testParams); + assert.throws(() => rydberg.at("1"), TypeError); + assert.throws(() => rydberg.at(-0.1), RangeError); + assert.ok(utils.equal(rydberg.at(testParams.r0), -testParams.d0)); +}); diff --git a/test/potentials/varshni3-spec.mjs b/test/potentials/varshni3-spec.mjs deleted file mode 100644 index d072fd6..0000000 --- a/test/potentials/varshni3-spec.mjs +++ /dev/null @@ -1,50 +0,0 @@ -import test from "ava"; -import {Varshni3} from "../../dist/potprox.mjs"; -import potentialData from "../helpers/potential-data.mjs"; -import utils from "../helpers/utils.mjs"; - -test("`d0` parameter validation", t => { - t.throws(() => new Varshni3({d0: ""}), {instanceOf: TypeError}); - t.throws(() => new Varshni3({d0: -1}), {instanceOf: RangeError}); - let varshni = new Varshni3({d0: 1}); - t.throws(() => varshni.d0 = "2", {instanceOf: TypeError}); - t.is(varshni.d0, 1); - t.throws(() => varshni.d0 = 0, {instanceOf: RangeError}); - t.is(varshni.d0, 1); -}); - -test("`r0` parameter validation", t => { - t.throws(() => new Varshni3({r0: ""}), {instanceOf: TypeError}); - t.throws(() => new Varshni3({r0: -1}), {instanceOf: RangeError}); - let varshni = new Varshni3({r0: 1}); - t.throws(() => varshni.r0 = "2", {instanceOf: TypeError}); - t.is(varshni.r0, 1); - t.throws(() => varshni.r0 = 0, {instanceOf: RangeError}); - t.is(varshni.r0, 1); -}); - -test("`b` parameter validation", t => { - t.throws(() => new Varshni3({b: ""}), {instanceOf: TypeError}); - t.throws(() => new Varshni3({b: -1}), {instanceOf: RangeError}); - let varshni = new Varshni3({b: 2}); - t.throws(() => varshni.b = "3", {instanceOf: TypeError}); - t.is(varshni.b, 2); - t.throws(() => varshni.b = 0, {instanceOf: RangeError}); - t.is(varshni.b, 2); -}); - -test("Test potential data fitting", t => { - let varshni = Varshni3.from(potentialData.get("ab initio").data); - let testParams = potentialData.get("Varshni3").params; - t.true(utils.equal(varshni.d0, testParams.d0)); - t.true(utils.equal(varshni.r0, testParams.r0)); - t.true(utils.equal(varshni.b, testParams.b)); -}); - -test("Potential value estimation for the given distance", t => { - let testParams = potentialData.get("Varshni3").params; - let varshni = new Varshni3(testParams); - t.throws(() => varshni.at("1"), {instanceOf: TypeError}); - t.throws(() => varshni.at(-0.1), {instanceOf: RangeError}); - t.true(utils.equal(varshni.at(testParams.r0), -testParams.d0)); -}); \ No newline at end of file diff --git a/test/potentials/varshni3.test.mjs b/test/potentials/varshni3.test.mjs new file mode 100644 index 0000000..5895ffc --- /dev/null +++ b/test/potentials/varshni3.test.mjs @@ -0,0 +1,51 @@ +import test from "node:test"; +import assert from "node:assert/strict"; +import {Varshni3} from "../../dist/potprox.mjs"; +import potentialData from "../helpers/potential-data.mjs"; +import utils from "../helpers/utils.mjs"; + +test("`d0` parameter validation", () => { + assert.throws(() => new Varshni3({d0: ""}), TypeError); + assert.throws(() => new Varshni3({d0: -1}), RangeError); + let varshni = new Varshni3({d0: 1}); + assert.throws(() => varshni.d0 = "2", TypeError); + assert.strictEqual(varshni.d0, 1); + assert.throws(() => varshni.d0 = 0, RangeError); + assert.strictEqual(varshni.d0, 1); +}); + +test("`r0` parameter validation", () => { + assert.throws(() => new Varshni3({r0: ""}), TypeError); + assert.throws(() => new Varshni3({r0: -1}), RangeError); + let varshni = new Varshni3({r0: 1}); + assert.throws(() => varshni.r0 = "2", TypeError); + assert.strictEqual(varshni.r0, 1); + assert.throws(() => varshni.r0 = 0, RangeError); + assert.strictEqual(varshni.r0, 1); +}); + +test("`b` parameter validation", () => { + assert.throws(() => new Varshni3({b: ""}), TypeError); + assert.throws(() => new Varshni3({b: -1}), RangeError); + let varshni = new Varshni3({b: 2}); + assert.throws(() => varshni.b = "3", TypeError); + assert.strictEqual(varshni.b, 2); + assert.throws(() => varshni.b = 0, RangeError); + assert.strictEqual(varshni.b, 2); +}); + +test("Test potential data fitting", () => { + let varshni = Varshni3.from(potentialData.get("ab initio").data); + let testParams = potentialData.get("Varshni3").params; + assert.ok(utils.equal(varshni.d0, testParams.d0)); + assert.ok(utils.equal(varshni.r0, testParams.r0)); + assert.ok(utils.equal(varshni.b, testParams.b)); +}); + +test("Potential value estimation for the given distance", () => { + let testParams = potentialData.get("Varshni3").params; + let varshni = new Varshni3(testParams); + assert.throws(() => varshni.at("1"), TypeError); + assert.throws(() => varshni.at(-0.1), RangeError); + assert.ok(utils.equal(varshni.at(testParams.r0), -testParams.d0)); +}); diff --git a/test/potprox-spec.mjs b/test/potprox.test.mjs similarity index 56% rename from test/potprox-spec.mjs rename to test/potprox.test.mjs index 2f17c8d..09335d5 100644 --- a/test/potprox-spec.mjs +++ b/test/potprox.test.mjs @@ -1,8 +1,9 @@ -import test from "ava"; +import test from "node:test"; +import assert from "node:assert/strict"; import * as potprox from "../dist/potprox.mjs"; -test("Enumerable properties of `potprox` are potential classes", t => { - t.true(Object.entries(potprox).every(([potentialType, PotentialClass]) => +test("Enumerable properties of `potprox` are potential classes", () => { + assert.ok(Object.entries(potprox).every(([potentialType, PotentialClass]) => typeof PotentialClass === "function" && potentialType === PotentialClass.type )); });