feat: decoder module

lamalab-org · Apr 16, 2024 · 133d5c7 · 133d5c7
1 parent 2d651a7
commit 133d5c7
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Showing 12 changed files with 477 additions and 403 deletions.
diff --git a/notebooks/development.ipynb b/notebooks/development.ipynb
@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 53,
+   "execution_count": 2,
    "metadata": {},
    "outputs": [],
    "source": [
@@ -11,17 +11,17 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 54,
+   "execution_count": 4,
    "metadata": {},
    "outputs": [],
    "source": [
-    "from_file  = \"/Users/n0w0f/git/n0w0f/xtal2txt/tests/data/InCuS2_p1.cif\"\n",
+    "from_file  = \"/home/so87pot/n0w0f/xtal2txt/tests/data/InCuS2_p1.cif\"\n",
     "structure = Structure.from_file(str(from_file), \"cif\")"
    ]
   },
   {
    "cell_type": "code",
-   "execution_count": 56,
+   "execution_count": 5,
    "metadata": {},
    "outputs": [
     {
@@ -46,7 +46,7 @@
        "PeriodicSite: S11 (S2-) (-1.38, 1.539, 4.172) [0.125, 0.6538, 0.75]"
       ]
      },
-     "execution_count": 56,
+     "execution_count": 5,
      "metadata": {},
      "output_type": "execute_result"
     }
@@ -55,6 +55,24 @@
     "structure"
    ]
   },
+  {
+   "cell_type": "code",
+   "execution_count": null,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "structure.perturb(distance=0.1,)"
+   ]
+  },
+  {
+   "cell_type": "code",
+   "execution_count": 8,
+   "metadata": {},
+   "outputs": [],
+   "source": [
+    "structure.translate_sites(indices=[0], vector=[0.25, 0.25, 0.25],frac_coords=True)"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": 99,
@@ -360,7 +378,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.10.13"
+   "version": "3.9.18"
   }
  },
  "nbformat": 4,