📚 docs documentation overhaul (#86)

* Updating the LAMMPS readme Fixes #73 

* Adding a new get started section in the documentation.

* (WIP) Documentation improvements related to #77

Changing the theme of the documentation to make it more similar to the qe theme.

Adding a tutorial for the minimization calculation.

General improvements to the documentation.

* Fixing an issue with the naming of the test in the tox environment.

* (WIP) Fixing an issue with the building of the documentation via tox.

Adding a tutorial for the md and an example.

Moving information to the topics related to the data.

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* (WIP) Documentation enhancement.

Adding an example for the raw tutorial.

* [pre-commit.ci] auto fixes from pre-commit.com hooks

for more information, see https://pre-commit.ci

* Fixing some issues in the raw tutorial and example.

Adding the information related to the calculations topics.

* (WIP) documentation improvement.

* Fixing the documentation before release. Addresses #77

---------

Co-authored-by: Jonathan Chico <jonathan.chico@sandvik.com>
Co-authored-by: pre-commit-ci[bot] <66853113+pre-commit-ci[bot]@users.noreply.github.com>

.github/workflows/cd.yml

@@ -16,7 +16,7 @@ jobs:
         with:
           python-version: "3.8"
       - name: Make sure virtualevn>20 is installed, which will yield newer pip and possibility to pin pip version.
-        run: pip install virtualenv>20
+        run: pip install "virtualenv>20"
       - name: Install Tox
         run: pip install tox
       - name: Run pre-commit in Tox
@@ -77,7 +77,7 @@ jobs:
         run: conda install -y lammps==${{ matrix.lammps-version }}
 
       - name: Make sure virtualevn>20 is installed, which will yield newer pip and possibility to pin pip version.
-        run: pip install virtualenv>20
+        run: pip install "virtualenv>20"
       - name: Install Tox
         run: pip install tox
 

.gitignore

@@ -44,4 +44,4 @@ pip-wheel-metadata
 # Docs
 docs/_build/
 docs/build
-docs/source/reference/apidoc
+docs/source/reference/api