Merge pull request #9 from materialdigital/notebooks

Add jupyter notebooks with mybinder
materialdigital · Apr 18, 2024 · e493bbe · e493bbe
2 parents 0f6e7fd + 29238fa
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diff --git a/README.md b/README.md
@@ -1,2 +1,14 @@
-# ADIS2023
-ADIS 2023
+# Quantum Espresso Workflow
+The structure optimization of an Aluminium bulk structure followed by the calculation of the bulk modulus by computing the energy for different volumes is implemented in three different workflow frameworks, [Aiida](https://aiida.net), [jobflow](https://materialsproject.github.io/jobflow/) and [pyiron_base](https://pyiron.org). 
+
+Test it on: [![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/materialdigital/ADIS2023/HEAD)
+
+## Explanation 
+* `adis_tools` - quantum espresso parser independent of the workflow frameworks. 
+* `aiida_qe_basic` - simple Aiida interface.
+* `espresso/pseudo/Al.pbe-n-kjpaw_psl.1.0.0.UPF` - This is the pseudo potential for qunatum espresso. By placing it in `~/espresso/pseudo`, it is automatically detected by quantum espresso.
+* `aiida.ipynb` - workflow implemented in [Aiida](https://aiida.net)
+* `environment.yml` - Conda environment to define the dependencies.
+* `jobflow.ipynb` - workflow implemented in [jobflow](https://materialsproject.github.io/jobflow/)
+* `postBuild` - script to install `aiida_qe_basic` in the mybinder environment.
+* `pyiron_base.ipynb` - workflow implemented in [pyiron_base](https://pyiron.org) 
diff --git a/...aiida_qe_basic/aiida_qe_basic/__init__.py → adis_tools/__init__.py b/...aiida_qe_basic/aiida_qe_basic/__init__.py → adis_tools/__init__.py
diff --git a/parsers/adis-tools/adis_tools/parsers.py → adis_tools/parsers.py b/parsers/adis-tools/adis_tools/parsers.py → adis_tools/parsers.py
diff --git a/parsers/adis-tools/adis_tools/__init__.py → adis_tools/schemas/__init__.py b/parsers/adis-tools/adis_tools/__init__.py → adis_tools/schemas/__init__.py
diff --git a/...s-tools/adis_tools/schemas/qes_230310.xsd → adis_tools/schemas/qes_230310.xsd b/...s-tools/adis_tools/schemas/qes_230310.xsd → adis_tools/schemas/qes_230310.xsd
diff --git a/aiida.ipynb b/aiida.ipynb
diff --git a/...adis-tools/adis_tools/schemas/__init__.py → aiida_qe_basic/aiida_qe_basic/__init__.py b/...adis-tools/adis_tools/schemas/__init__.py → aiida_qe_basic/aiida_qe_basic/__init__.py
diff --git a/...aiida/aiida_qe_basic/aiida_qe_basic/pw.py → aiida_qe_basic/aiida_qe_basic/pw.py b/...aiida/aiida_qe_basic/aiida_qe_basic/pw.py → aiida_qe_basic/aiida_qe_basic/pw.py
diff --git a/eos/aiida/aiida_qe_basic/pyproject.toml → aiida_qe_basic/pyproject.toml b/eos/aiida/aiida_qe_basic/pyproject.toml → aiida_qe_basic/pyproject.toml
diff --git a/environment.yml b/environment.yml
@@ -0,0 +1,14 @@
+channels:
+- conda-forge
+dependencies:
+- python=3.11
+- pyiron_base=0.8.0
+- qe=7.2
+- qe-tools=2.0.0
+- ase=3.22.1
+- matplotlib=3.8.3
+- xmlschema=3.2.0
+- jobflow=0.1.17
+- pymatgen=2024.3.1
+- aiida-core=2.5.1
+- aiida-core.services
diff --git a/eos/README.md b/eos/README.md
diff --git a/eos/Si.cif b/eos/Si.cif
diff --git a/eos/aiida/.gitignore b/eos/aiida/.gitignore
diff --git a/eos/aiida/README.md b/eos/aiida/README.md
diff --git a/eos/aiida/environment.yml b/eos/aiida/environment.yml
diff --git a/eos/aiida/eos_wc.py b/eos/aiida/eos_wc.py