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Summary

• build a new deepmd-kit plugin for an existed LAMMPS
• export new LD_LIBRARY_PATH and LAMMPS_PLUGIN_PATH properly

Build

bash build.sh

Test

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SCOW 数据表修改

通过数据库操作支持一些目前暂不支持在界面操作的 SCOW 功能。 以下操作需在 mis 的 db 容器中完成。

docker exec -it <container-id> bash
mysql -p 
<enter password>

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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():

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#!/bin/bash
set -e

# reset environment
conda deactivate || true
module purge

export OPENBLAS_NUM_THREADS=16

SCRIPT_PATH=$(realpath $0)

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#/bin/bash
set -e

# Hello world test
cat <<EOF > hello.cu
#include <stdio.h>

__global__ void helloFromGPU(void) {
    printf("Hello World from GPU!\n");
}

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#!/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

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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. 

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#!/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

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#!/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

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#!/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