feat: add MACE interface

.github/workflows/gfortran.yml

@@ -331,6 +331,9 @@ jobs:
         if [ $GCC_V -ge 10 ];then export FFLAGS="-fallow-argument-mismatch";export FCFLAGS="-fallow-argument-mismatch";fi && \
         ./dev_scripts/install_mpich.sh ${HOME}/mpich ${MPICH_V}
 
+    - name: Install MACE
+      run: pip install mace mpi4py ase numpy
+
     - name: build ABIN
       run: |
         if [ $GCC_V -ge 10 ];then export FFLAGS="-fallow-argument-mismatch $FFLAGS";fi && \
@@ -339,7 +342,8 @@ jobs:
         FFLAGS: ${{ env.ABIN_FFLAGS }} -g
         LDLIBS: ${{ env.ABIN_LDLIBS }}
     - name: test ABIN
-      run: make test
+      run: LD_LIBRARY_PATH=${HOME}/mpich/${MPICH_V}/install/lib make test
+
     - name: Codecov upload
       uses: codecov/codecov-action@v6
       with:
@@ -373,6 +377,9 @@ jobs:
       if: steps.openmpi-cache.outputs.cache-hit != 'true'
       run: ./dev_scripts/install_openmpi.sh ${HOME}/openmpi ${OPENMPI_V} ${OPENMPI_PATCH}
 
+    - name: Install MACE
+      run: pip install mace mpi4py ase numpy
+
     - name: build ABIN
       run: ./configure --mpi "${HOME}/openmpi/${OPENMPI_V}/install" && make
       env:

README.md

@@ -75,6 +75,9 @@ The optional libraries are:
  - [FFTW](http://www.fftw.org/): Fast Fourier Transform library used for normal mode transformation in Path Integral MD.
  - [PLUMED](https://www.plumed.org/): A collection of very useful tools for free energy calculations (MetaDynamics, Umbrella Sampling etc).
  - [TCPB-CPP](https://github.com/mtzgroup/tcpb-cpp): [EXPERIMENTAL] TCPB interface to TeraChem
+ - [MACE](https://github.com/ACEsuit/mace): Machine Learning Atomic Cluster Expansion potential.
+      - Integrated via an MPI interface. Requires a Python environment with `mace-torch`, `torch`, `ase`, and `mpi4py`.
+      - Use `dev_scripts/install_mace.sh` for easy installation.
 
 
 ## Structure of the repository

dev_scripts/install_mace.sh

@@ -0,0 +1,28 @@
+#!/bin/bash
+set -euo pipefail
+
+REPO_URL="https://github.com/ACEsuit/mace.git"
+REPO_DIR="$HOME/mace"
+if [[ "$#" -eq 1 && ! -z $1 ]];then
+   REPO_DIR=$1
+fi
+
+if [[ -e $REPO_DIR ]];then
+  echo "ERROR: $REPO_DIR already exists."
+  exit 1
+fi
+
+git clone "${REPO_URL}" "${REPO_DIR}" && cd "$REPO_DIR"
+
+pip install --upgrade pip
+pip install .
+pip install mpi4py
+
+echo "
+Successfully installed MACE and mpi4py.
+
+To use with ABIN, set MACE_PYTHON in utils/run.mace_mpi_abin.sh
+to point to the Python interpreter that has these packages, e.g.:
+
+export MACE_PYTHON=$(which python3)
+"

dev_scripts/install_mpich.sh

@@ -11,15 +11,12 @@ set -euo pipefail
 MPICH_DIR="${1-$HOME/mpich}"
 # We take current stable version as default
 # (as of 06 Nov 2020).
-MPICH_VERSION="${2-"4.0.2"}"
+MPICH_VERSION="${2-"4.3.2"}"
 
 TAR_FILE="mpich-${MPICH_VERSION}.tar.gz"
 DOWNLOAD_URL="https://www.mpich.org/static/downloads/${MPICH_VERSION}/${TAR_FILE}"
 INSTALL_DIR="$MPICH_DIR/$MPICH_VERSION/install"
 
-# Github Actions machines have two CPUs, per:
-# https://docs.github.com/en/free-pro-team@latest/actions/reference/specifications-for-github-hosted-runners#supported-runners-and-hardware-resources
-NCPUS=2
 
 if [[ -d "$INSTALL_DIR" ]];then
   echo "Found existing MPICH installation in $INSTALL_DIR"
@@ -56,12 +53,13 @@ cd "$MPICH_DIR/$MPICH_VERSION/src" && tar -xzf "../pkg/${TAR_FILE}" && cd "mpich
 # export FCFLAGS=-fallow-argument-mismatch
 ./configure FC=gfortran CC=gcc \
   --enable-fortran=all \
-  --with-pm=hydra --with-device=ch3:nemesis \
+  --with-pm=hydra \
+  --with-device=ch3:nemesis \
   --with-namepublisher=pmi \
-  --enable-static --disable-shared \
+  --enable-static \
   --prefix="${INSTALL_DIR}" 2>&1 |\
   tee configure.log
-make -j $NCPUS 2>&1 | tee make.log
+make -j 2>&1 | tee make.log
 make install 2>&1 | tee make_install.log
 
 echo "

interfaces/MACE/README.md

@@ -0,0 +1,73 @@
+# MACE MPI Interface for ABIN
+
+This directory contains the Python-based server for the MACE (Machine Learning Atomic Cluster Expansion) potential.
+
+## Requirements
+
+- Python >= 3.8
+- PyTorch >= 1.12
+- mace-torch
+- ase
+- mpi4py
+- numpy
+
+You can install all dependencies using:
+```console
+pip install mace-torch ase mpi4py numpy
+```
+Or use the provided script in the root directory:
+```console
+./dev_scripts/install_mace.sh
+```
+
+## Usage
+
+The MACE server is typically launched alongside ABIN using MPI. ABIN communicates with the server to obtain energies and forces.
+
+### Manual Launch (OpenMPI)
+
+When using OpenMPI, you need an `ompi-server` running for the connection handshake:
+
+```console
+# 1. Start ompi-server
+ompi-server --no-daemonize -r ompi_uri.txt &
+
+# 2. Start MACE server
+mpirun --ompi-server file:ompi_uri.txt -n 1 python3 mace_server.py &
+
+# 3. Start ABIN (in another terminal or same script)
+mpirun --ompi-server file:ompi_uri.txt -n 1 abin -i input.in -x geom.xyz
+```
+
+### Automatic Launch
+
+It is recommended to use the provided launch script in `utils/`:
+```console
+./utils/run.mace_mpi_abin.sh
+```
+
+## Configuration
+
+MACE settings are controlled via the `&mace` namelist in the ABIN input file (`input.in`). Below is the full list of available parameters:
+
+| Parameter | Type | Default | Description |
+|-----------|------|---------|-------------|
+| `mace_model` | String | `'MACE-OFF23_medium.model'` | Path to a local `.model` file (TorchScript or PyTorch checkpoint) or a foundation model name (e.g., `MACE-OFF23_medium.model`, `medium`). Foundation models are automatically downloaded. |
+| `mace_device` | String | `'cpu'` | Execution device: `'cpu'` or `'cuda'`. |
+| `mace_default_dtype` | String | `'float64'` | Default tensor precision: `'float32'` or `'float64'`. |
+| `mace_batch_size` | Integer | `64` | Batch size for evaluations. |
+| `mace_compute_stress` | Logical | `.false.` | Whether to compute the stress tensor. |
+| `mace_return_contributions` | Logical | `.false.` | Whether to return energy contributions per body order. |
+| `mace_info_prefix` | String | `'MACE_'` | Prefix for MACE-related metadata in the ASE output. |
+| `mace_head` | String | `''` | Model head identifier (for multi-head models). |
+| `mace_max_mpi_wait_time` | Real | `60.0` | Maximum time (seconds) to wait for the MACE port file to appear. |
+| `mace_mpi_milisleep` | Integer | `50` | Sleep interval (milliseconds) when polling for the MACE port or results. |
+
+See `sample_inputs/input.in.mace` for a template.
+
+## MACE License
+The provided MACE model (MACE-OFF23_medium.model) is downloaded from the [MACE-OFF GitHub repository](https://github.com/ACEsuit/mace-off) and is licensed under the [Academic Software License Agreement (ASLA)](https://github.com/ACEsuit/mace-off/blob/main/LICENSE.md).
+
+Note that this is not our model and we are not responsible for its performance or any issues related to its use. The purpose of its inclusion here is to provide a working example of how to use MACE with ABIN.
+
+For full terms and conditions, please refer to the [MACE-OFF GitHub repository](https://github.com/ACEsuit/mace-off).