mace_prepare_data doesn't support loading multiple file by glob,
which make it almost impossible to use it to prepare data.
This PR can fix the problem: ACEsuit/mace#1313
After applying the PR, one can use the following command to prepare data
mkdir -p dataset
| #!/bin/bash | |
| env | grep CUDA_ | |
| export CUDA_MPS_PIPE_DIRECTORY=$HOME/.nv_mps/$SLURM_JOB_ID/pipe | |
| export CUDA_MPS_LOG_DIRECTORY=$HOME/.nv_mps/$SLURM_JOB_ID/log | |
| mkdir -p $CUDA_MPS_PIPE_DIRECTORY $CUDA_MPS_LOG_DIRECTORY | |
| cleanup_mps() { | |
| echo "shutdown MPS server ..." |
| #!/bin/bash | |
| set -e | |
| source ./activate | |
| module load gcc/9.3 | |
| module load cmake/3.21 | |
| # module unload gcc | |
| [ -d gromacs-2020.2 ] || { | |
| wget http://ftp.gromacs.org/pub/gromacs/gromacs-2020.2.tar.gz |
| #!/bin/bash | |
| set -e | |
| # create conda environment | |
| module load miniconda | |
| module load cuda/12.4 | |
| module load gcc/14.2 | |
| export CONDA_OVERRIDE_CUDA=12.6 # this is essential for deepmd-kit | |
| #!/bin/bash | |
| TARGET_LIST=( | |
| "127.0.0.1 22001" | |
| "127.0.0.1 22002" | |
| "127.0.0.1 22003" | |
| ) | |
| LOG_FILE=~/log/tcp_keep_alive.log | |
| TIMEOUT_BIN=/usr/bin/timeout |
| import subprocess | |
| import json | |
| import os | |
| import glob | |
| import sys | |
| # --- User Configuration --- | |
| # 1. Path to the adb executable. | |
| ADB_PATH = "adb" | |
| # You may change it if adb command cannot be found, e.g. |
| #!/bin/bash | |
| set -e | |
| [ -f build.done ] || { | |
| module purge | |
| module add compiler/2022.0.1 | |
| ./configure CC=icc --prefix=/data/share/lib/libbeef/latest --enable-optmax | |
| make | |
| sudo make install |
| #/bin/bash | |
| set -e | |
| # Hello world test | |
| cat <<EOF > hello.cu | |
| #include <stdio.h> | |
| __global__ void helloFromGPU(void) { | |
| printf("Hello World from GPU!\n"); | |
| } |
| #!/bin/bash | |
| set -e | |
| # reset environment | |
| conda deactivate || true | |
| module purge | |
| export OPENBLAS_NUM_THREADS=16 | |
| SCRIPT_PATH=$(realpath $0) |
| from streamlit.web.server.websocket_headers import _get_websocket_headers | |
| from streamlit.components.v1 import html | |
| import streamlit as st | |
| from http.cookies import SimpleCookie | |
| from uuid import uuid4 | |
| from time import sleep | |
| def get_cookie(): |