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WIP: fix #2 #4

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c864fab
WIP: fix #448
luckylionheart Oct 16, 2025
d43c7a5
update: disable code format(prettier)
luckylionheart Oct 17, 2025
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190 changes: 188 additions & 2 deletions index.js
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Original file line number Diff line number Diff line change
Expand Up @@ -901,6 +901,140 @@ const OptimadeNLP = function () {
'zircosulfate',
];

// Mapping of common element groups / periods to element symbol arrays
const ELEMENT_GROUPS_MAP = {
'period 1': ['H', 'He'],
'period 2': ['Li', 'Be', 'B', 'C', 'N', 'O', 'F', 'Ne'],
'period 3': ['Na', 'Mg', 'Al', 'Si', 'P', 'S', 'Cl', 'Ar'],
'period 4': [
'K',
'Ca',
'Sc',
'Ti',
'V',
'Cr',
'Mn',
'Fe',
'Co',
'Ni',
'Cu',
'Zn',
'Ga',
'Ge',
'As',
'Se',
'Br',
'Kr',
],
'period 5': [
'Rb',
'Sr',
'Y',
'Zr',
'Nb',
'Mo',
'Tc',
'Ru',
'Rh',
'Pd',
'Ag',
'Cd',
'In',
'Sn',
'Sb',
'Te',
'I',
'Xe',
],
'period 6': [
'Cs',
'Ba',
'Lu',
'Hf',
'Ta',
'W',
'Re',
'Os',
'Ir',
'Pt',
'Au',
'Hg',
'Tl',
'Pb',
'Bi',
'Po',
'At',
'Rn',
],
'period 7': ['Fr', 'Ra', 'Lr'],

lanthanide: [
'La',
'Ce',
'Pr',
'Nd',
'Pm',
'Sm',
'Eu',
'Gd',
'Tb',
'Dy',
'Ho',
'Er',
'Tm',
'Yb',
],
actinide: [
'Ac',
'Th',
'Pa',
'U',
'Np',
'Pu',
'Am',
'Cm',
'Bk',
'Cf',
'Es',
'Fm',
'Md',
'No',
],

alkali: ['H', 'Li', 'Na', 'K', 'Rb', 'Cs', 'Fr'],
alkaline: ['Be', 'Mg', 'Ca', 'Sr', 'Ba', 'Ra'],

'group 3': ['Sc', 'Y', 'Lu', 'Lr'],
'group 4': ['Ti', 'Zr', 'Hf'],
'group 5': ['V', 'Nb', 'Ta'],
'group 6': ['Cr', 'Mo', 'W'],
'group 7': ['Mn', 'Tc', 'Re'],
'group 8': ['Fe', 'Ru', 'Os'],
'group 9': ['Co', 'Rh', 'Ir'],
'group 10': ['Ni', 'Pd', 'Pt'],
'group 11': ['Cu', 'Ag', 'Au', 'Rg'],
'group 12': ['Zn', 'Cd', 'Hg'],

triels: ['B', 'Al', 'Ga', 'In', 'Tl'],
triel: ['B', 'Al', 'Ga', 'In', 'Tl'],
tetrels: ['C', 'Si', 'Ge', 'Sn', 'Pb', 'Fl'],
tetrel: ['C', 'Si', 'Ge', 'Sn', 'Pb', 'Fl'],
pnictogen: ['N', 'P', 'As', 'Sb', 'Bi'],
chalcogen: ['O', 'S', 'Se', 'Te', 'Po'],
halogen: ['F', 'Cl', 'Br', 'I', 'At'],
'noble gas': ['He', 'Ne', 'Ar', 'Kr', 'Xe', 'Rn'],
};

function getGroupElements(name) {
if (!name) return null;
const key = name.toLowerCase().trim();
// normalize simple plural forms
if (ELEMENT_GROUPS_MAP[key]) return ELEMENT_GROUPS_MAP[key];
const singular = key.replace(/s$/i, '');
if (ELEMENT_GROUPS_MAP[singular]) return ELEMENT_GROUPS_MAP[singular];
return null;
}

const mpds_props = [
'acceptor concentration',
'acceptor to donor concentration',
Expand Down Expand Up @@ -1423,6 +1557,10 @@ const OptimadeNLP = function () {
return ['classes', 'lanthanoid'];
else if (term.endsWith('ite') && term.length > 4) return ['classes'];

// direct element-group single-word matches (tetrels, triels, chalcogen, etc.)
const groupEls = getGroupElements(term);
if (groupEls) return ['elements', groupEls.join('-')];

const chk = term
.replace(' structure', '')
.replace(' lattice', '')
Expand Down Expand Up @@ -1454,6 +1592,16 @@ const OptimadeNLP = function () {
}
//console.log("CHECKING TERM FOR MULTI-FACET: "+term);

// Special handling: phrases like 'period 2' or 'group 11'
const pgMatch = term.match(/^(period|group)\s+(\d{1,2})$/);
if (pgMatch) {
const kind = pgMatch[1];
const num = pgMatch[2];
const key = `${kind} ${num}`;
const els = getGroupElements(key);
if (els) return { facet: 'elements', input: els.join('-'), ready: 1 };
}

candidate = check_category(term, 'classes');
if (candidate) {
if (combined) candidate.combined = true;
Expand Down Expand Up @@ -1654,6 +1802,15 @@ const OptimadeNLP = function () {
let facet = false,
simple = false;
input = input.trim();
const linput = input.toLowerCase();

// Allow 'period' and 'group' to be queued so they can combine with a following number
if (linput === 'period' || linput === 'group') {
// push a not-ready candidate to queue and continue
queue.push({ input: linput, ready: 0 });
n_toks++;
return;
}

if (
input.includes('<') ||
Expand All @@ -1662,7 +1819,16 @@ const OptimadeNLP = function () {
is_numeric(input)
) {
// numeric searches
if (
// If this numeric token is actually the second part of 'period N' or 'group N',
// don't treat it as a numeric filter but allow multiword facet combining.
if (
is_numeric(input) &&
queue.length &&
(queue[queue.length - 1].input === 'period' ||
queue[queue.length - 1].input === 'group')
) {
// fall-through to normal multiword processing
} else if (
input.indexOf('<') === 0 ||
input.indexOf('>') === 0 ||
input.indexOf('=') === 0
Expand Down Expand Up @@ -2015,11 +2181,31 @@ const OptimadeNLP = function () {
} else if (categ === 'classes') {
parsed[categ].split(', ').forEach(function (item) {
const arity = arity_keys.indexOf(item);
if (arity > 0) filter.push(`nelements=${arity}`);
if (arity > 0) {
filter.push(`nelements=${arity}`);
} else if (mpds_classes.includes(item)) {
filter.push(`_mpds_classes HAS ALL "${item}"`);
}
});
}
});

if (parsed.numeric && Array.isArray(parsed.numeric)) {
parsed.numeric.forEach(function (numfilt) {
// numfilt: [property, operator, value]
if (
numfilt.length === 3 &&
numfilt[0] &&
numfilt[1] &&
typeof numfilt[2] !== 'undefined'
) {
// Remove _mpds_ prefix if present
let prop = numfilt[0].replace(/^_mpds_/, '').replace(/ /g, '_');
filter.push(`${prop}${numfilt[1]}${numfilt[2]}`);
}
});
}

return filter.join(' AND ');
}

Expand Down
53 changes: 52 additions & 1 deletion test_nlp.json
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Original file line number Diff line number Diff line change
Expand Up @@ -212,5 +212,56 @@
["elements HAS ALL \"C\",\"N\",\"O\",\"H\"", {}],
["elements HAS \"Ti\" AND nelements>3", {}],
["chemical_formula_reduced=\"Li7Sn2\"", {}],
["chemical_formula_anonymous=\"ABC\"", {}]
["chemical_formula_anonymous=\"ABC\"", {}],
["elements HAS \"C\" AND elements HAS \"N\" AND elements HAS \"O\"", {}],
["elements HAS ANY \"C\",\"N\",\"O\"", {}],
["elements HAS \"C\" OR elements HAS \"N\" OR elements HAS \"O\"", {}],
["elements HAS \"C\" AND (elements HAS \"N\" OR elements HAS \"O\")", {}],
["elements HAS ALL \"C\",\"N\",\"O\" AND nelements=3", {}],
["elements HAS ALL \"C\",\"N\",\"O\" AND nelements=4", {}],
["elements HAS ANY \"C\",\"N\",\"O\" AND nelements=3", {}],
["elements HAS ANY \"C\",\"N\",\"O\" AND nelements=4", {}],
["nelements>3 AND elements HAS ANY \"C\",\"N\",\"O\"", {}],
["nelements>4 AND elements HAS ANY \"C\",\"N\",\"O\"", {}],
["nelements>3 AND elements HAS ALL \"C\",\"N\",\"O\"", {}],
["nelements>4 AND elements HAS ALL \"C\",\"N\",\"O\"", {}],
["band gap>1.5", { "numeric": [["band gap", ">", 1.5]], "phased": true }],
["band gap<1.5", { "numeric": [["band gap", "<", 1.5]], "phased": true }],
["band gap>=1.5", { "numeric": [["band gap", ">=", 1.5]], "phased": true }],
["band gap<=1.5", { "numeric": [["band gap", "<=", 1.5]], "phased": true }],
["band gap=1.5", { "numeric": [["band gap", "=", 1.5]], "phased": true }],
["band gap!=1.5", { "numeric": [["band gap", "!=", 1.5]], "phased": true }],
[
"band gap>1.5 AND band gap<2.0",
{
"numeric": [
["band gap", ">", 1.5],
["band gap", "<", 2.0]
],
"phased": true
}
],
["chalcogens", { "elements": "O-S-Se-Te-Po" }],
["period 2", { "elements": "Li-Be-B-C-N-O-F-Ne" }],
["group 11", { "elements": "Cu-Ag-Au-Rg" }],
["tetrels", { "elements": "C-Si-Ge-Sn-Pb-Fl" }],
["tetrel", { "elements": "C-Si-Ge-Sn-Pb-Fl" }],
["all tetrels", { "elements": "C-Si-Ge-Sn-Pb-Fl" }],

["all chalcogens", { "elements": "O-S-Se-Te-Po" }],
["Chalcogens", { "elements": "O-S-Se-Te-Po" }],
["chalcogen", { "elements": "O-S-Se-Te-Po" }],
["CHALCOGENS", { "elements": "O-S-Se-Te-Po" }],

["period 2 elements", { "elements": "Li-Be-B-C-N-O-F-Ne" }],
["Period 2", { "elements": "Li-Be-B-C-N-O-F-Ne" }],
["PERIOD 2", { "elements": "Li-Be-B-C-N-O-F-Ne" }],

["group 11 elements", { "elements": "Cu-Ag-Au-Rg" }],
["Group 11", { "elements": "Cu-Ag-Au-Rg" }],
["ALL GROUP 11", { "elements": "Cu-Ag-Au-Rg" }],

["tetrel", { "elements": "C-Si-Ge-Sn-Pb-Fl" }],
["Tetrels", { "elements": "C-Si-Ge-Sn-Pb-Fl" }],
["ALL tetrels", { "elements": "C-Si-Ge-Sn-Pb-Fl" }]
]