Update documentation in scripts

Author: naik-aakash

Data_generation/Computational_data_generation.ipynb

@@ -2,7 +2,7 @@
  "cells": [
   {
    "cell_type": "code",
-   "execution_count": 1,
+   "execution_count": null,
    "id": "7adf3130",
    "metadata": {},
    "outputs": [],
@@ -24,9 +24,17 @@
     "from multiprocessing.pool import ThreadPool"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "id": "6a8d5585",
+   "metadata": {},
+   "source": [
+    "#### Change to directory containing raw calculation files (Will be provided at time of final publication)"
+   ]
+  },
   {
    "cell_type": "code",
-   "execution_count": 4,
+   "execution_count": null,
    "id": "8ddc8d2d",
    "metadata": {},
    "outputs": [],
@@ -38,7 +46,7 @@
   },
   {
    "cell_type": "code",
-   "execution_count": 5,
+   "execution_count": null,
    "id": "a696b7b0",
    "metadata": {},
    "outputs": [],
@@ -105,7 +113,8 @@
    "metadata": {},
    "outputs": [],
    "source": [
-    "# Caution : Make sure to change the number of parallel processes as per your system\n",
+    "# Caution : Make sure to change the number of parallel processes as per your system \n",
+    "# (Memory intensive tasks, better to submit jobs on hpc)\n",
     "items=mats\n",
     "with mp.Pool(processes=4,maxtasksperchild=1) as pool:\n",
     "    results = tqdm(\n",
@@ -135,7 +144,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.11.0"
+   "version": "3.10.4"
   }
  },
  "nbformat": 4,

Data_generation/Lobster_lightweight_json_generation.ipynb

@@ -19,6 +19,14 @@
     "from pymatgen.io.lobster import Charge,MadelungEnergies"
    ]
   },
+  {
+   "cell_type": "markdown",
+   "id": "e0a7926c",
+   "metadata": {},
+   "source": [
+    "#### Change to directory containing raw calculation files (Will be provided at time of final publication)"
+   ]
+  },
   {
    "cell_type": "code",
    "execution_count": null,
@@ -148,7 +156,7 @@
    "name": "python",
    "nbconvert_exporter": "python",
    "pygments_lexer": "ipython3",
-   "version": "3.11.0"
+   "version": "3.10.4"
   }
  },
  "nbformat": 4,

Data_generation/requirements.txt

@@ -0,0 +1,180 @@
+aioitertools==0.11.0
+alabaster==0.7.13
+anyio==3.6.2
+argon2-cffi==21.3.0
+argon2-cffi-bindings==21.2.0
+arrow==1.2.3
+asttokens==2.2.1
+-e git+ssh://[email protected]/materialsproject/atomate2.git@de92307b0d3b3bfcb5d66d3073372b7ef01775de#egg=atomate2
+attrs==22.2.0
+Babel==2.12.1
+backcall==0.2.0
+bcrypt==4.0.1
+beautifulsoup4==4.12.0
+bleach==6.0.0
+boto3==1.26.98
+botocore==1.29.98
+certifi==2022.12.7
+cffi==1.15.1
+cfgv==3.3.1
+charset-normalizer==3.1.0
+click==8.1.3
+comm==0.1.3
+contourpy==1.0.7
+cryptography==40.0.0
+custodian==2023.3.10
+cycler==0.11.0
+debugpy==1.6.6
+decorator==5.1.1
+defusedxml==0.7.1
+distlib==0.3.6
+dnspython==2.3.0
+docutils==0.19
+emmet-core==0.51.6
+executing==1.2.0
+fastapi==0.95.0
+fastjsonschema==2.16.3
+filelock==3.10.7
+Flask==2.2.3
+fonttools==4.39.2
+fqdn==1.5.1
+future==0.18.3
+identify==2.5.22
+idna==3.4
+ijson==3.2.0.post0
+imageio==2.26.1
+imagesize==1.4.1
+iniconfig==2.0.0
+ipykernel==6.22.0
+ipython==8.11.0
+ipython-genutils==0.2.0
+ipywidgets==8.0.5
+isoduration==20.11.0
+itsdangerous==2.1.2
+jedi==0.18.2
+Jinja2==3.1.2
+jmespath==1.0.1
+jobflow==0.1.11
+jsonpointer==2.3
+jsonschema==4.17.3
+jupyter==1.0.0
+jupyter-console==6.6.3
+jupyter-events==0.6.3
+jupyter_client==8.1.0
+jupyter_core==5.3.0
+jupyter_server==2.5.0
+jupyter_server_terminals==0.4.4
+jupyterlab-pygments==0.2.2
+jupyterlab-widgets==3.0.6
+kiwisolver==1.4.4
+latexcodec==2.0.1
+lazy_loader==0.2
+lobsterpy==0.2.9
+maggma==0.50.3
+MarkupSafe==2.1.2
+matplotlib==3.7.1
+matplotlib-inline==0.1.6
+mistune==2.0.5
+mongogrant==0.3.3
+mongomock==4.1.2
+monty==2022.9.9
+mp-api==0.30.10
+mpmath==1.3.0
+msgpack==1.0.5
+nbclassic==0.5.3
+nbclient==0.7.2
+nbconvert==7.2.10
+nbformat==5.8.0
+nest-asyncio==1.5.6
+networkx==3.0
+nodeenv==1.7.0
+notebook==6.5.3
+notebook_shim==0.2.2
+numpy==1.24.2
+orjson==3.8.8
+packaging==23.0
+palettable==3.3.0
+pandas==1.5.3
+pandocfilters==1.5.0
+paramiko==3.1.0
+parso==0.8.3
+pexpect==4.8.0
+pickleshare==0.7.5
+Pillow==9.4.0
+platformdirs==3.1.1
+plotly==5.13.1
+pluggy==1.0.0
+pre-commit==3.2.1
+prometheus-client==0.16.0
+prompt-toolkit==3.0.38
+psutil==5.9.4
+ptyprocess==0.7.0
+pure-eval==0.2.2
+pybtex==0.24.0
+pycparser==2.21
+pydantic==1.10.7
+pydash==6.0.2
+Pygments==2.14.0
+pymatgen==2023.3.23
+pymatgen-analysis-defects==2023.3.3
+pymongo==4.3.3
+PyNaCl==1.5.0
+pyparsing==3.0.9
+pyrsistent==0.19.3
+pytest==7.2.2
+python-dateutil==2.8.2
+python-json-logger==2.0.7
+pytz==2023.2
+PyWavelets==1.4.1
+PyYAML==6.0
+pyzmq==24.0.1
+qtconsole==5.4.1
+QtPy==2.3.0
+requests==2.28.2
+rfc3339-validator==0.1.4
+rfc3986-validator==0.1.1
+ruamel.yaml==0.17.21
+s3transfer==0.6.0
+scikit-image==0.20.0
+scipy==1.10.1
+Send2Trash==1.8.0
+sentinels==1.0.0
+sentry-sdk==1.17.0
+six==1.16.0
+sniffio==1.3.0
+snowballstemmer==2.2.0
+soupsieve==2.4
+spglib==2.0.2
+Sphinx==6.1.3
+sphinx-argparse==0.4.0
+sphinx-pdj-theme==0.2.1
+sphinxcontrib-applehelp==1.0.4
+sphinxcontrib-devhelp==1.0.2
+sphinxcontrib-htmlhelp==2.0.1
+sphinxcontrib-jsmath==1.0.1
+sphinxcontrib-qthelp==1.0.3
+sphinxcontrib-serializinghtml==1.1.5
+sshtunnel==0.4.0
+stack-data==0.6.2
+starlette==0.26.1
+sympy==1.11.1
+tabulate==0.9.0
+tenacity==8.2.2
+terminado==0.17.1
+tifffile==2023.3.21
+tinycss2==1.2.1
+tornado==6.2
+tqdm==4.65.0
+traitlets==5.9.0
+typing==3.7.4.3
+typing_extensions==4.5.0
+uncertainties==3.1.7
+uri-template==1.2.0
+urllib3==1.26.15
+virtualenv==20.21.0
+wcwidth==0.2.6
+webcolors==1.12
+webencodings==0.5.1
+websocket-client==1.5.1
+Werkzeug==2.2.3
+widgetsnbextension==4.0.6