Added more HPC applications

Author: amd-arsuresh

script/README.md

@@ -1,6 +1,6 @@
 # MLCommons Automation Scripts
 
-*Last updated: 2026-04-18 05:31:02*
+*Last updated: 2026-04-20 15:26:08*
 
 This directory contains automation scripts for MLPerf benchmarks, AI/ML workflows, and development operations.
 
@@ -668,12 +668,42 @@ This directory contains automation scripts for MLPerf benchmarks, AI/ML workflow
 
 ## HPC Application
 
+- **[app-cloverleaf](app-cloverleaf/)**
+  - app-cloverleaf
+  - Tags: `app`, `cloverleaf`, `hpc`
 - **[app-cp2k](app-cp2k/)**
   - app-cp2k
   - Tags: `app`, `cp2k`
+- **[app-gromacs](app-gromacs/)**
+  - app-gromacs
+  - Tags: `app`, `gromacs`, `hpc`
+- **[app-hmmer](app-hmmer/)**
+  - app-hmmer
+  - Tags: `app`, `hmmer`, `hpc`
+- **[app-lammps](app-lammps/)**
+  - app-lammps
+  - Tags: `app`, `lammps`, `hpc`
+- **[app-namd](app-namd/)**
+  - app-namd
+  - Tags: `app`, `namd`, `hpc`
 - **[app-nwchem](app-nwchem/)**
   - app-nwchem
   - Tags: `app`, `nwchem`, `hpc`
+- **[app-openfoam](app-openfoam/)**
+  - app-openfoam
+  - Tags: `app`, `openfoam`, `hpc`
+- **[app-quantum-espresso](app-quantum-espresso/)**
+  - app-quantum-espresso
+  - Tags: `app`, `quantum-espresso`, `hpc`
+- **[app-roms](app-roms/)**
+  - app-roms
+  - Tags: `app`, `roms`, `hpc`
+- **[app-vasp](app-vasp/)**
+  - app-vasp
+  - Tags: `app`, `vasp`, `hpc`
+- **[app-wrf](app-wrf/)**
+  - app-wrf
+  - Tags: `app`, `wrf`, `hpc`
 
 ## MLCommons automation
 
@@ -932,6 +962,9 @@ This directory contains automation scripts for MLPerf benchmarks, AI/ML workflow
 - **[detect-cpu](detect-cpu/)**
   - detect-cpu
   - Tags: `detect`, `cpu`, `detect-cpu`, `info`
+- **[detect-host-system-details](detect-host-system-details/)**
+  - detect-host-system-details
+  - Tags: `detect`, `host`, `system`, `details`
 - **[detect-os](detect-os/)**
   - detect-os
   - Tags: `detect-os`, `detect`, `os`, `info`
@@ -1165,7 +1198,7 @@ This directory contains automation scripts for MLPerf benchmarks, AI/ML workflow
 
 ## Statistics
 
-- **Total Scripts**: 340
+- **Total Scripts**: 351
 - **Categories**: 33
 
 ## Usage

script/app-cloverleaf/customize.py

@@ -0,0 +1,34 @@
+from mlc import utils
+import os
+
+
+def preprocess(i):
+
+    os_info = i['os_info']
+    if os_info['platform'] == 'windows':
+        return {'return': 1, 'error': 'Windows is not supported for CloverLeaf builds'}
+
+    return {'return': 0}
+
+
+def postprocess(i):
+
+    env = i['env']
+
+    src_path = env.get('MLC_CLOVERLEAF_SRC_PATH', '')
+    install_dir = os.path.join(src_path, 'install')
+    bin_dir = os.path.join(install_dir, 'bin')
+
+    clover_bin = os.path.join(bin_dir, 'clover_leaf')
+    if not os.path.isfile(clover_bin):
+        # Try source directory
+        clover_bin = os.path.join(src_path, 'clover_leaf')
+        if not os.path.isfile(clover_bin):
+            return {'return': 1, 'error': f'CloverLeaf binary not found in {bin_dir} or {src_path}'}
+        bin_dir = src_path
+
+    env['MLC_CLOVERLEAF_BIN_PATH'] = bin_dir
+    env['MLC_CLOVERLEAF_INSTALL_PATH'] = install_dir
+    env['+PATH'] = [bin_dir]
+
+    return {'return': 0}

script/app-cloverleaf/meta.yaml

@@ -0,0 +1,74 @@
+alias: app-cloverleaf
+uid: a7b4c5d6e8f9012b
+automation_alias: script
+automation_uid: 5b4e0237da074764
+category: HPC Application
+tags:
+- app
+- cloverleaf
+- hpc
+cache: true
+new_env_keys:
+- MLC_CLOVERLEAF_SRC_PATH
+- MLC_CLOVERLEAF_INSTALL_PATH
+- MLC_CLOVERLEAF_BIN_PATH
+- +PATH
+new_state_keys: []
+deps:
+- tags: detect,cpu
+- tags: get,generic,sys-util,_libopenmpi-dev
+- tags: get,generic,sys-util,_gfortran
+  names:
+  - gfortran
+- tags: get,git,repo
+  names:
+  - cloverleaf-repo
+  extra_cache_tags: cloverleaf,repo,cloverleaf-repo
+  env:
+    MLC_GIT_CHECKOUT_PATH_ENV_NAME: MLC_CLOVERLEAF_SRC_PATH
+  force_env_keys:
+  - MLC_GIT_*
+  update_tags_from_env_with_prefix:
+    _branch.:
+    - MLC_GIT_CHECKOUT
+    _repo.:
+    - MLC_GIT_REPO_URL
+    _tag.:
+    - MLC_GIT_CHECKOUT_TAG
+prehook_deps: []
+posthook_deps: []
+post_deps: []
+variations:
+  repo.#:
+    env:
+      MLC_GIT_REPO_URL: '#'
+    group: repo
+  repo.official:
+    default: true
+    env:
+      MLC_GIT_REPO_URL: https://github.com/UK-MAC/CloverLeaf_ref.git
+    group: repo
+  branch.#:
+    env:
+      MLC_GIT_CHECKOUT: '#'
+  tag.#:
+    env:
+      MLC_GIT_CHECKOUT_TAG: '#'
+    group: version
+  version.1.3:
+    default: true
+    group: version
+    env:
+      MLC_GIT_CHECKOUT_TAG: v1.3
+  version.1.1:
+    group: version
+    env:
+      MLC_GIT_CHECKOUT_TAG: v1.1
+  master:
+    env:
+      MLC_GIT_CHECKOUT: master
+default_env: {}
+tests:
+  run_inputs:
+  - variations_list:
+    - repo.official

script/app-cloverleaf/run.sh

@@ -0,0 +1,26 @@
+#!/bin/bash
+
+set -e
+
+if [[ -z "${MLC_CLOVERLEAF_SRC_PATH}" ]]; then
+    echo "CloverLeaf source not found!"
+    exit 1
+fi
+
+SRC="${MLC_CLOVERLEAF_SRC_PATH}"
+INSTALL_DIR="${SRC}/install"
+CORES="${MLC_HOST_CPU_TOTAL_PHYSICAL_CORES:-$(nproc)}"
+
+echo "Building CloverLeaf-ref..."
+echo "Source: ${SRC}"
+
+cd "${SRC}"
+
+# CloverLeaf-ref uses Makefile with MPI Fortran
+make COMPILER=GNU MPI_COMPILER=mpif90 C_MPI_COMPILER=mpicc -j${CORES}
+
+# Install binary
+mkdir -p "${INSTALL_DIR}/bin"
+cp clover_leaf "${INSTALL_DIR}/bin/"
+
+echo "CloverLeaf-ref built successfully."

script/app-gromacs/customize.py

@@ -0,0 +1,31 @@
+from mlc import utils
+import os
+
+
+def preprocess(i):
+
+    os_info = i['os_info']
+    if os_info['platform'] == 'windows':
+        return {'return': 1, 'error': 'Windows is not supported for GROMACS builds'}
+
+    return {'return': 0}
+
+
+def postprocess(i):
+
+    env = i['env']
+
+    src_path = env.get('MLC_GROMACS_SRC_PATH', '')
+    install_dir = os.path.join(src_path, 'install')
+    bin_dir = os.path.join(install_dir, 'bin')
+
+    gmx_bin = os.path.join(bin_dir, 'gmx_mpi')
+    if not os.path.isfile(gmx_bin):
+        return {'return': 1, 'error': f'GROMACS binary (gmx_mpi) not found in {bin_dir}'}
+
+    env['MLC_GROMACS_BIN_PATH'] = bin_dir
+    env['MLC_GROMACS_INSTALL_PATH'] = install_dir
+    env['+PATH'] = [bin_dir]
+    env['+LD_LIBRARY_PATH'] = [os.path.join(install_dir, 'lib')]
+
+    return {'return': 0}

script/app-gromacs/meta.yaml

@@ -0,0 +1,74 @@
+alias: app-gromacs
+uid: d4e1f2a3b5c6789e
+automation_alias: script
+automation_uid: 5b4e0237da074764
+category: HPC Application
+tags:
+- app
+- gromacs
+- hpc
+cache: true
+new_env_keys:
+- MLC_GROMACS_SRC_PATH
+- MLC_GROMACS_INSTALL_PATH
+- MLC_GROMACS_BIN_PATH
+- +PATH
+- +LD_LIBRARY_PATH
+new_state_keys: []
+deps:
+- tags: detect,cpu
+- tags: get,generic,sys-util,_libopenmpi-dev
+- tags: get,cmake
+- tags: get,generic,sys-util,_libfftw3-dev
+- tags: get,git,repo
+  names:
+  - gromacs-repo
+  extra_cache_tags: gromacs,repo,gromacs-repo
+  env:
+    MLC_GIT_CHECKOUT_PATH_ENV_NAME: MLC_GROMACS_SRC_PATH
+  force_env_keys:
+  - MLC_GIT_*
+  update_tags_from_env_with_prefix:
+    _branch.:
+    - MLC_GIT_CHECKOUT
+    _repo.:
+    - MLC_GIT_REPO_URL
+    _tag.:
+    - MLC_GIT_CHECKOUT_TAG
+prehook_deps: []
+posthook_deps: []
+post_deps: []
+variations:
+  repo.#:
+    env:
+      MLC_GIT_REPO_URL: '#'
+    group: repo
+  repo.official:
+    default: true
+    env:
+      MLC_GIT_REPO_URL: https://github.com/gromacs/gromacs.git
+    group: repo
+  branch.#:
+    env:
+      MLC_GIT_CHECKOUT: '#'
+  tag.#:
+    env:
+      MLC_GIT_CHECKOUT_TAG: '#'
+    group: version
+  version.2025.2:
+    default: true
+    group: version
+    env:
+      MLC_GIT_CHECKOUT_TAG: v2025.2
+  version.2024.5:
+    group: version
+    env:
+      MLC_GIT_CHECKOUT_TAG: v2024.5
+  main:
+    env:
+      MLC_GIT_CHECKOUT: main
+default_env: {}
+tests:
+  run_inputs:
+  - variations_list:
+    - repo.official

script/app-gromacs/run.sh

@@ -0,0 +1,36 @@
+#!/bin/bash
+
+set -e
+
+if [[ -z "${MLC_GROMACS_SRC_PATH}" ]]; then
+    echo "GROMACS source not found!"
+    exit 1
+fi
+
+SRC="${MLC_GROMACS_SRC_PATH}"
+BUILD_DIR="${SRC}/build"
+INSTALL_DIR="${SRC}/install"
+CORES="${MLC_HOST_CPU_TOTAL_PHYSICAL_CORES:-$(nproc)}"
+
+echo "Building GROMACS..."
+echo "Source: ${SRC}"
+echo "Build directory: ${BUILD_DIR}"
+
+mkdir -p "${BUILD_DIR}"
+cd "${BUILD_DIR}"
+
+cmake "${SRC}" \
+    -DGMX_MPI=ON \
+    -DGMX_OPENMP=ON \
+    -DGMX_FFT_LIBRARY=fftw3 \
+    -DCMAKE_BUILD_TYPE=Release \
+    -DCMAKE_INSTALL_PREFIX="${INSTALL_DIR}" \
+    -DGMX_BUILD_OWN_FFTW=OFF
+
+echo "Building GROMACS with ${CORES} cores..."
+cmake --build . -j${CORES}
+
+echo "Installing GROMACS..."
+cmake --install .
+
+echo "GROMACS built successfully."

script/app-hmmer/customize.py

@@ -0,0 +1,30 @@
+from mlc import utils
+import os
+
+
+def preprocess(i):
+
+    os_info = i['os_info']
+    if os_info['platform'] == 'windows':
+        return {'return': 1, 'error': 'Windows is not supported for HMMER builds'}
+
+    return {'return': 0}
+
+
+def postprocess(i):
+
+    env = i['env']
+
+    src_path = env.get('MLC_HMMER_SRC_PATH', '')
+    install_dir = os.path.join(src_path, 'install')
+    bin_dir = os.path.join(install_dir, 'bin')
+
+    hmmsearch_bin = os.path.join(bin_dir, 'hmmsearch')
+    if not os.path.isfile(hmmsearch_bin):
+        return {'return': 1, 'error': f'HMMER binary (hmmsearch) not found in {bin_dir}'}
+
+    env['MLC_HMMER_BIN_PATH'] = bin_dir
+    env['MLC_HMMER_INSTALL_PATH'] = install_dir
+    env['+PATH'] = [bin_dir]
+
+    return {'return': 0}