np.save hangs

njzjz · Oct 13, 2023 · b5a2d96 · b5a2d96
1 parent 61b2276
commit b5a2d96
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Showing 2 changed files with 16 additions and 5 deletions.
diff --git a/docs/conf.py b/docs/conf.py
@@ -206,3 +206,4 @@ def setup(app):
 
 # jupyterlite
 jupyterlite_contents = "./nb"
+jupyterlite_bind_ipynb_suffix = False
diff --git a/docs/nb/try_dpdata.ipynb b/docs/nb/try_dpdata.ipynb
@@ -31,7 +31,7 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "system.to_deepmd_npy(\"deepmd\")"
+    "system[\"energies\"]"
    ]
   },
   {
@@ -40,17 +40,27 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "import os\n",
-    "\n",
-    "os.listdir(\"deepmd\")"
+    "system[\"forces\"]"
    ]
   },
   {
    "cell_type": "code",
    "execution_count": null,
    "metadata": {},
    "outputs": [],
-   "source": []
+   "source": [
+    "system.to(\"lammps/lmp\", \"conf.lmp\", frame_idx=0)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "with open(\"conf.lmp\") as f:\n",
+    "    print(f.read())"
+   ]
   }
  ],
  "metadata": {
Original file line number	Diff line number	Diff line change
Expand Up		@@ -206,3 +206,4 @@ def setup(app):

		# jupyterlite
		jupyterlite_contents = "./nb"
		jupyterlite_bind_ipynb_suffix = False