Merge pull request #238 from Exabyte-io/feature/SOF-7685

feature/SOF 7685

Author: VsevolodX

.pre-commit-config.yaml

@@ -1,7 +1,7 @@
 exclude: ^((examples|other)\/.*\/.*\.(py|poscar|csv))
 repos:
   - repo: https://github.com/Exabyte-io/pre-commit-hooks
-    rev: 2023.6.28
+    rev: 2023.9.13
     hooks:
       - id: ruff
       - id: black
@@ -13,3 +13,9 @@ repos:
       - id: check-yaml
       - id: end-of-file-fixer
       - id: trailing-whitespace
+  # to strip notebook outputs
+  - repo: https://github.com/kynan/nbstripout
+    rev: 0.7.1
+    hooks:
+      - id: nbstripout
+        files: ^other\/materials_designer\/.*\.ipynb$

README.ipynb

@@ -2,6 +2,8 @@
  "cells": [
   {
    "cell_type": "markdown",
+   "id": "0",
+   "metadata": {},
    "source": [
     "# Mat3ra API Examples\n",
     "\n",
@@ -115,11 +117,7 @@
     "2. Jupyter.org, official website: [link](https://jupyter.org/)\n",
     "3. Git Large File Storage, official website: [link](https://git-lfs.github.com/)\n",
     "4. GitHub Standard Fork & Pull Request Workflow, online explanation: [link](https://gist.github.com/Chaser324/ce0505fbed06b947d962)\n"
-   ],
-   "metadata": {
-    "collapsed": false
-   },
-   "id": "ca988675356058"
+   ]
   }
  ],
  "metadata": {

config.yml

@@ -31,7 +31,8 @@ default:
     - uncertainties==3.1.6
     - jinja2
     - pymatgen-analysis-defects<=2024.4.23
-    - mat3ra-made==2025.8.1.post1
+    - mat3ra-made==2025.8.9.post0
+# packages below are used when made is installed from GH wheel
 #    - mat3ra-code
 #    - mat3ra-esse
 notebooks:

other/experiments/create_interface_with_relaxation_alignn.ipynb

@@ -142,8 +142,7 @@
    "cell_type": "code",
    "execution_count": null,
    "metadata": {
-    "tags": [],
-    "trusted": true
+    "tags": []
    },
    "outputs": [],
    "source": [
@@ -605,9 +604,7 @@
   },
   {
    "cell_type": "markdown",
-   "metadata": {
-    "collapsed": false
-   },
+   "metadata": {},
    "source": [
     "## References\n",
     "\n",
@@ -633,13 +630,6 @@
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
    "version": "3.11.7"
-  },
-  "widgets": {
-   "application/vnd.jupyter.widget-state+json": {
-    "state": {},
-    "version_major": 2,
-    "version_minor": 0
-   }
   }
  },
  "nbformat": 4,

other/experiments/create_interface_with_relaxation_ase_emt.ipynb

@@ -141,8 +141,7 @@
    "cell_type": "code",
    "execution_count": null,
    "metadata": {
-    "tags": [],
-    "trusted": true
+    "tags": []
    },
    "outputs": [],
    "source": [
@@ -607,11 +606,9 @@
   },
   {
    "cell_type": "code",
+   "metadata": {},
    "outputs": [],
-   "source": [],
-   "metadata": {
-    "collapsed": false
-   }
+   "source": []
   }
  ],
  "metadata": {
@@ -631,13 +628,6 @@
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
    "version": "3.10.12"
-  },
-  "widgets": {
-   "application/vnd.jupyter.widget-state+json": {
-    "state": {},
-    "version_major": 2,
-    "version_minor": 0
-   }
   }
  },
  "nbformat": 4,