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Merged
merged 2 commits into from
Jun 17, 2022
Merged

Modify demo #44

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823bdc3
Modify demos, add jit
KuangYu Jun 17, 2022
6c7516e
Merge branch 'deepmodeling:devel' into devel
KuangYu Jun 17, 2022
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9 changes: 5 additions & 4 deletions examples/classical/demo.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -134,7 +134,8 @@
"pairs = nbList.pairs\n",
"nbfunc = potentials[-1]\n",
"energy = nbfunc(positions, box, pairs, ff.getGenerators()[-1].params)\n",
"print(energy)"
"print(energy)\n",
"print(pairs)"
]
},
{
Expand Down Expand Up @@ -198,9 +199,9 @@
"hash": "44fe82502fda871be637af1aa98d2b3ddaac01204dd30f1519cbec4e95000815"
},
"kernelspec": {
"display_name": "dmff",
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "dmff"
"name": "python3"
},
"language_info": {
"codemirror_mode": {
Expand All @@ -212,7 +213,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.9.12"
"version": "3.7.12"
}
},
"nbformat": 4,
Expand Down
20 changes: 15 additions & 5 deletions examples/fluctuated_leading_term_waterff/demo.ipynb
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Original file line number Diff line number Diff line change
Expand Up @@ -196,7 +196,7 @@
" dScales\n",
" )\n",
" return E_pme \n",
" return admp_calculator\n"
" return jax.jit(admp_calculator)\n"
]
},
{
Expand Down Expand Up @@ -231,20 +231,30 @@
"print(force)"
]
},
{
"cell_type": "markdown",
"id": "c74539d4",
"metadata": {},
"source": [
"The running speed of the first pass is slow because JAX is trying to track the data flow and compile the code. Once the code is compiled, it is run much faster, until the shapes of the input parameters change, trigerring a recompilation. "
]
},
{
"cell_type": "code",
"execution_count": null,
"id": "d7a0fd1b-a363-40a0-9017-febe0fe76f01",
"metadata": {},
"outputs": [],
"source": []
"source": [
"print(-force_fn(positions, box, pairs))"
]
}
],
"metadata": {
"kernelspec": {
"display_name": "dmff",
"display_name": "Python 3 (ipykernel)",
"language": "python",
"name": "dmff"
"name": "python3"
},
"language_info": {
"codemirror_mode": {
Expand All @@ -256,7 +266,7 @@
"name": "python",
"nbconvert_exporter": "python",
"pygments_lexer": "ipython3",
"version": "3.9.12"
"version": "3.7.12"
}
},
"nbformat": 4,
Expand Down