kimjoochan/ash repository overview

$ docker run -v "/**HOME_DIRECTORY**:/mnt" -v "/etc/localtime:/etc/localtime:ro" -e TZ=**YOUR_TIMEZONE** -v "/tmp/.X11-unix:/tmp/.X11-unix" -e QT_X11_NO_MITSHM=1 --env="DISPLAY" --net=host --gpus all --shm-size=**YOUR_SYSTEMS_AVAILABLE_MEMORY_SIZE** --privileged -itd --name ASH kimjoochan/ash:latest /bin/bash
$ docker exec -it ASH /bin/bash

: su ash
: conda activate ASH
: ipython
: from ash import *

$ docker run -v "/**HOME_DIRECTORY**:/mnt" -v "/etc/localtime:/etc/localtime:ro" -e TZ=Asia/Seoul -v "/tmp/.X11-unix:/tmp/.X11-unix" -e QT_X11_NO_MITSHM=1 --env="DISPLAY" --net=host --shm-size=180G --privileged -itd --name ASH kimjoochan/orca:5.0.4 /bin/bash
$ docker exec -it ASH /bin/bash

: apt-get update
: apt-get upgrade
: apt-get install wget git

: cd opt
: mkdir -p miniconda3
: wget https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh -O /opt/miniconda3/miniconda.sh
: bash /opt/miniconda3/miniconda.sh -b -u -p ~/miniconda3
: rm -rf /opt/miniconda3/miniconda.sh
: /opt/miniconda3/bin/conda init bash

: useradd ash
: passwd ash
: usermod -aG sudo ash

: git clone https://github.com/RagnarB83/ash.git
: cd ash
: conda create --name ASH python
: conda activate ASH

$ conda install -c conda-forge geometric
$ conda install -c conda-forge openmm
$ conda install -c conda-forge julia
$ conda install -c conda-forge xtb
$ conda install -c conda-forge pdbfixer
$ conda install -c conda-forge plumed
$ conda install -c conda-forge parmed
$ conda install -c conda-forge mdanalysis
$ conda install -c conda-forge ase
$ conda install -c conda-forge scipy matplotlib
$ conda install -c psi4 psi4
$ pip3 install juliacall
$ pip3 install mdtraj
$ pip3 install pyscf
$ pip3 install pyframe

$ bash conda_setup_ash.sh
$ source set_environment_ash.sh

source /opt/miniconda3/bin/activate
source /opt/ash/set_environment_ash.sh
export OMP_STACKSIZE=180G