Merge branch 'main' into 'develop'

Main

See merge request !12

.gitlab-ci.yml

@@ -2,6 +2,7 @@ stages:
   - build_debug
   - run_unit_tests
   - build_release
+  - test_tadah_lammps
 
 cache:
     paths:
@@ -41,3 +42,15 @@ build_release_static:
     - cd ${RELEASE_STATIC_DIR}
     - cmake ../.. -DCMAKE_BUILD_TYPE=Release -DTADAH_ENABLE_OPENMP=ON -DBUILD_SHARED_LIBS=OFF -DCMAKE_INSTALL_PREFIX=${INSTALL_PATH}
     - make -j ${CPU_BUILD}
+
+test_tadah_lammps:
+  stage: test_tadah_lammps
+  script:
+    - mkdir -p ~/opt
+    - git clone -b stable --depth 1  https://github.com/lammps/lammps.git ~/opt/lammps
+    - git clone https://git.ecdf.ed.ac.uk/tadah/tadah.lammps.git ~/opt/lammps/lib/tadah.lammps
+    - cd ~/opt/lammps/src
+    - make -j10 serial
+    - make lib-tadah.lammps
+    - make yes-ml-tadah
+    - make -j10 serial

README.md

-# Tadah.LAMMPS
+# Tadah!LAMMPS
 
-## Manual installation instructions:
+This repository provides the LAMMPS library (`tadah.lammps`) and plugin (`ML-TADAH`) required to run interatomic potentials developed with **Tadah!MLIP**.
 
-    1.  Clone this repo to lammps/lib
-        The directory name must be the same as the repository name: tadah.lammps
+**Note:** LAMMPS compiled with **Tadah!LAMMPS** is also needed for building **Tadah!MLIP** with hyperparameter optimization toolkit (HPO module). Please refer to the online documentation for more information.
+
+[https://tadah.readthedocs.io/](https://tadah.readthedocs.io/)
+
+In the near future, we intend to distribute this plugin with the LAMMPS source code. Until then, it must be cloned from this repository. Full installation instructions are available in the online documentation. However, if you intend to only run MD simulations using **Tadah!** potentials, the essential steps are listed here. The installation process follows the standard steps for building LAMMPS with external plugins: [https://docs.lammps.org/Build_extras.html](https://docs.lammps.org/Build_extras.html).
+
+## Installation Instructions
+
+1. Clone this repository to `lammps/lib`.  
+   The directory name must match the repository name: `tadah.lammps`.
+   ```bash
+   # cd to /path/to/lammps/lib
+   git clone https://git.ecdf.ed.ac.uk/tadah/tadah.lammps.git
+   ```
+
+   The command above will clone content of this repository to `/path/to/lammps/lib/tadah.lammps/` as required.
+
+2. Go to `lammps/src` directory and issue the following commands:
+
+   ```bash
+   make lib-tadah.lammps
+   make yes-ml-tadah
+   make serial
+   ```
+   The first command compiles the **Tadah!LAMMPS** library  and copies the `ML-TADAH` plugin to the `lammps/src` directory. The second command adds `ML-TADAH` to the list of packages compiled by LAMMPS. Finally, `make serial` recompiles the LAMMPS software. Please note that this command compiles a standard, non-parallel version of LAMMPS. Users are expected to adjust this as needed.
 
-    2. In lammps/src issue:
-        make lib-tadah.lammps
-        make yes-ml-tadah
-        make serial