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Commit c6d077ba authored by Wang, Leping's avatar Wang, Leping
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rebuild the project folders; replace mace-bench with the latest project

parent e664663a
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Inline Side-by-side
Showing with 995 additions and 130 deletions
.gitmodules
View file @ c6d077ba
......@@ -2,3 +2,7 @@
path = mace-bench
url = ssh://git@10.208.16.64:2222/huafeng/mace-bench-hygon.git
branch = hygon
[submodule "mace"]
path = mace
url = ssh://git@10.208.16.64:2222/huafeng/MACE.git
branch = fasteq-mace-bench
mace @ eb85199d
Subproject commit eb85199d3b279bd5b4bb64bf9db06a8a9ff4edd9
pyproject.toml
View file @ c6d077ba
......@@ -3,11 +3,34 @@ name = "bomlip-csp"
version = "0.1.0"
description = "Add your description here"
readme = "README.md"
requires-python = ">=3.10"
requires-python = ">=3.10, <3.11"
dependencies = [
"ase==3.23.0",
"networkx==3.2.1",
"numpy==1.26.4",
"pyyaml>=6.0.3",
"rdkit-pypi>=2022.9.5",
"scipy==1.14.1",
"setuptools>=82.0.1",
"torch",
"torch-geometric>=2.7.0",
"torch-scatter==2.1.2",
"tqdm==4.67.1",
"mace-torch",
"joblib>=1.5.3",
]
[tool.uv.sources]
torch = { path = "../whl/torch-2.5.1+das.opt1.dtk25042-cp310-cp310-manylinux_2_28_x86_64.whl" }
mace-torch = { path = "./mace", editable = true }
[build-system]
requires = ["hatchling"]
build-backend = "hatchling.build"
[tool.hatch.build.targets.wheel]
packages = ["basic_function", "mace-bench/src/batchopt"]
[tool.uv.extra-build-dependencies]
torch-scatter = ["torch"]
main.py → scripts/search_gen.py
View file @ c6d077ba
from pathlib import Path; import sys; sys.path.insert(0, str(Path(__file__).resolve().parent.parent))
from basic_function import format_parser
from basic_function import packaged_function
from basic_function import conformer_search
......
search_gen_proc.sh → scripts/sh_search_gen.sh
View file @ c6d077ba
......@@ -8,6 +8,7 @@
# --- Determine config file path (default: config.sh in the same directory) ---
SCRIPT_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
PROJECT_DIR="$(cd "${SCRIPT_DIR}/.." && pwd)"
CONFIG_FILE="${1:-${SCRIPT_DIR}/config.sh}"
if [ ! -f "${CONFIG_FILE}" ]; then
......@@ -28,8 +29,7 @@ if [ -z "${SMILES}" ]; then
fi
# --- Set up directory ---
TOP_DIR="${SCRIPT_DIR}"
TAR_DIR="${TOP_DIR}/${OUTPUT_DIR}"
TAR_DIR="${PROJECT_DIR}/${OUTPUT_DIR}"
mkdir -p "${TAR_DIR}"
cd "${TAR_DIR}" || { echo "Error: Cannot access directory ${TAR_DIR}"; exit 1; }
......@@ -50,7 +50,7 @@ echo " Max workers: ${MAX_WORKERS}"
echo "=========================================="
# --- Run the pipeline ---
python "${TOP_DIR}/main.py" \
python "${SCRIPT_DIR}/search_gen.py" \
--path "${TAR_DIR}" \
--smiles "${SMILES}" \
--molecule_num_in_cell ${MOLECULE_NUM_IN_CELL} \
......
uv.lock
View file @ c6d077ba
version = 1
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