Draft towards a general pair potential class

examples/multi_spectra/driver_test.ipynb

@@ -0,0 +1,153 @@
+{
+ "cells": [
+  {
+   "cell_type": "code",
+   "execution_count": 1,
+   "id": "ab8888ed",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "<multi_spectra_script.MultiSpectraModule object at 0x7fe5a457bb20>\n"
+     ]
+    }
+   ],
+   "source": [
+    "import equisolve.module\n",
+    "module = equisolve.module.load(\"multi_spectra_script-water-dummy\")\n",
+    "print(module)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 2,
+   "id": "f1017ca9",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "from equisolve.mlp import EquistorePairPotential\n",
+    "#importlib.reload(equisolve.mlp)\n",
+    "potential = EquistorePairPotential(module, md_style='ase-frames')"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 3,
+   "id": "a214ab2a",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import equisolve.module\n",
+    "equisolve.module.save(potential, \"multi_spectra_script.py\", \"multi_spectra_script-water-potential\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 4,
+   "id": "688939d0",
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "import ase.io\n",
+    "structure = ase.io.read(\"h5o2+.extxyz\", \"0\")"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 5,
+   "id": "2db34cc7",
+   "metadata": {},
+   "outputs": [
+    {
+     "name": "stdout",
+     "output_type": "stream",
+     "text": [
+      "Atoms(symbols='O2H5', pbc=True, cell=[100.0, 100.0, 100.0])\n"
+     ]
+    },
+    {
+     "data": {
+      "text/plain": [
+       "(array([[-1073.12393409]]),\n",
+       " array([[[-5.74863548],\n",
+       "         [-0.08998449],\n",
+       "         [-1.08122148]],\n",
+       " \n",
+       "        [[ 5.80579947],\n",
+       "         [ 0.07874874],\n",
+       "         [ 0.72255121]],\n",
+       " \n",
+       "        [[-4.31114066],\n",
+       "         [-2.92252604],\n",
+       "         [-4.72208079]],\n",
+       " \n",
+       "        [[-0.14916045],\n",
+       "         [ 0.03117143],\n",
+       "         [ 0.94537747]],\n",
+       " \n",
+       "        [[ 3.42334933],\n",
+       "         [-2.85755221],\n",
+       "         [ 3.48361754]],\n",
+       " \n",
+       "        [[ 5.5753905 ],\n",
+       "         [ 2.65745457],\n",
+       "         [-3.3545927 ]],\n",
+       " \n",
+       "        [[-4.29452136],\n",
+       "         [ 3.03945227],\n",
+       "         [ 2.08459712]]]),\n",
+       " array([[0., 0., 0.],\n",
+       "        [0., 0., 0.],\n",
+       "        [0., 0., 0.]]),\n",
+       " '')"
+      ]
+     },
+     "execution_count": 5,
+     "metadata": {},
+     "output_type": "execute_result"
+    }
+   ],
+   "source": [
+    "\"\"\"Interface with equiscript to run machine learning potentials\"\"\"\n",
+    "from equisolve.md import IpiDriver\n",
+    "\n",
+    "\n",
+    "Equisolve_driver = IpiDriver\n",
+    "\n",
+    "equisolve_driver = Equisolve_driver(\"multi_spectra_script-water-potential.zip,h5o2+.extxyz\")\n",
+    "equisolve_driver(structure.cell, structure.positions)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "id": "dcb63dbe",
+   "metadata": {},
+   "outputs": [],
+   "source": []
+  }
+ ],
+ "metadata": {
+  "kernelspec": {
+   "display_name": "Python 3 (ipykernel)",
+   "language": "python",
+   "name": "python3"
+  },
+  "language_info": {
+   "codemirror_mode": {
+    "name": "ipython",
+    "version": 3
+   },
+   "file_extension": ".py",
+   "mimetype": "text/x-python",
+   "name": "python",
+   "nbconvert_exporter": "python",
+   "pygments_lexer": "ipython3",
+   "version": "3.8.0"
+  }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 5
+}

examples/multi_spectra/h5o2+.extxyz

@@ -0,0 +1,9 @@
+7
+Lattice='100 0 0 0 100 0 0 0 100'
+       O  5.40450e-01 -9.74850e-01 -2.16580e-01
+       O  2.92484e+00 -8.39252e-01  1.52397e-01
+       H  1.83860e-01 -1.25804e+00 -1.07875e+00
+       H  1.74329e+00 -9.09278e-01 -1.00395e-01
+       H  3.29707e+00 -1.59324e+00  6.47253e-01
+       H  3.53033e+00 -6.08138e-01 -5.76078e-01
+       H  4.23316e-02 -1.94860e-01  9.22810e-02