add tutorials

README.md

@@ -23,7 +23,7 @@ machine learning interatomic potentials aiida plugin
   - NVT (Langevin(Eijnden/Ciccotti flavour) and Nosé-Hoover (Melchionna flavour))
   - NPT (Nosé-Hoover (Melchiona flavour))
 - [x] Training ML potentials (MACE only planned)
-- [ ] Fine tunning MLIPs (MACE only planned)
+- [x] Fine tunning MLIPs (MACE only planned)
 
 The code relies heavily on [janus-core](https://github.com/stfc/janus-core), which handles mlip calculations using ASE.
 
@@ -51,6 +51,8 @@ Registered entry points for aiida.calculations:
 
 ## Usage
 
+The example folder provides scripts to submit calculations in the calculations folder, and tutorials in jupyter notebook format in the tutorials folder.
+
 A quick demo of how to submit a calculation using the provided example files:
 ```shell
 verdi daemon start     # make sure the daemon is running
@@ -111,7 +113,8 @@ See the [developer guide](https://stfc.github.io/aiida-mlip/developer_guide/inde
   * [`user_guide/`](docs/source/user_guide/): Documentation for users
   * [`images/`](docs/source/images/): Logos etc used in the documentation
 * [`examples/`](examples/): Examples for submitting calculations using this plugin
-  * [`calculations/`](examples/calculations/): Scripts for submitting calculations
+  * [`tutorials/`](examples/tutorials/): Scripts for submitting calculations
+  * [`calculations/`](examples/calculations/): Jupyter notebooks with tutorials for running calculations and other files that are used in the tutorial
     * [`submit_singlepoint.py`](examples/calculations/submit_singlepoint.py): Script for submitting a singlepoint calculation
     * [`submit_geomopt.py`](examples/calculations/submit_geomopt.py): Script for submitting a geometry optimisation calculation
     * [`submit_md.py`](examples/calculations/submit_md.py): Script for submitting a molecular dynamics calculation

examples/tutorials/config_computer.yml

@@ -0,0 +1,9 @@
+label: localhost
+description: localhost computer
+hostname: localhost
+transport: core.local
+scheduler: core.slurm
+shebang: '#!/bin/bash'
+work_dir: /home/work_dir
+mpirun_command: srun
+mpiprocs_per_machine: 32

examples/tutorials/config_profile.yml

@@ -0,0 +1,19 @@
+profile: tutorial
+email: email@email.space
+first_name: tutorial
+last_name: tutorial
+institution: dl
+db_engine: postgresql_psycopg2
+db_backend: core.psql_dos
+db_host: localhost
+db_name: aiida-mlip-tutorial
+db_username: default
+db_password: password
+db_port: 5432
+broker_protocol: amqp
+broker_username: guest
+broker_password: guest
+broker_host: localhost
+broker_port: 5672
+broker_virtual_host: ""
+repository: /home/tutorial

examples/tutorials/config_sp.yaml

@@ -0,0 +1,5 @@
+arch: mace_mp
+calc-kwargs:
+    calc_kwargs:
+      dispersion: True
+properties: [energy]