A Revolutionary Free Software Platform Empowering Your Computational Chemistry Research
PsiStack revolutionizes computational chemistry software management by integrating a wide range of powerful software on a single, user-friendly platform. The complex and time-consuming installation and deployment processes are now a breeze.
Elevate your research to new heights
Managing various software packages used in computational chemistry, along with their complex interdependencies, such as GCC and FFTW, can be a significant challenge. Moreover, keeping track of updates to scientific software, which often have specific version requirements, is also time-consuming and can distract from your core research goals. PsiStack alleviates these burdens by handling software dependencies and updates for you.
PsiStack is compatible with workstations, servers, and clusters running CentOS, Rocky, Ubuntu, and similar operating systems. It currently supports a wide range of popular tools, including Amber, Gromacs, NAMD, OpenMM, LAMMPS, PLUMED, Autodock PSI4, xTB, PySCF, GAMESS, CP2K, NWChem, Quantum Espresso, and more. The Single Particle LLC team is committed to continuously expanding PsiStack’s capabilities by incorporating even more software packages and support, so you can focus on what truly matters - your research.
What powers PsiStack?
Unified repository
Access a comprehensive range of scientific software packages for computational chemistry, including popular tools and frameworks, all in a single PsiStack repository.
Automated updates
Regularly integrate new software and updates existing ones to the latest versions.
Transparent and secure downloads
Ensure user data security with one-way HTTP connections for software downloads, allowing easy monitoring by network administrators.
Convenient setup
Quickly configure your workstation, server, or cluster with minimal settings to seamlessly load the PsiStack repository.
On-demand loading
Load software only when needed, significantly improving speed and reducing disk usage.
Dynamic Multi-Version Support
Accommodate multiple versions of the same software, addressing diverse needs for both current and legacy versions.
Stay Ahead with Our Latest Hardware Innovation:
Our ultra-quiet WhisperPro workstations, equipped with dual NVIDIA GPU cards, come with PsiStack pre-installed right out of the box.
How to Install PsiStack
Client Configuration
For ubuntu Linux (18.04/20.04/22.04) (please note that 24.04 is yet to be supported), run the following commands to install the cvmfs client:
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wget https://ecsft.cern.ch/dist/cvmfs/cvmfs-release/cvmfs-release-latest_all.deb
sudo dpkg -i cvmfs-release-latest_all.deb
rm -f cvmfs-release-latest_all.deb
sudo apt update
sudo apt install cvmfs -y
sudo apt install -y libibverbs-dev librdmacm-dev
For redhat-compatible OS 7/8 (9 to be supported soon), including CentOS, Rocky Linux and AlmaLinux, run the following commands to install the cvmfs client:
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sudo yum install -y https://ecsft.cern.ch/dist/cvmfs/cvmfs-release/cvmfs-release-latest.noarch.rpm
sudo yum install -y cvmfs
sudo yum install libibverbs-devel -y
Copy the key in the home directory to /etc/cvmfs/keys/md.singleparticle.net/
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mkdir /etc/cvmfs/keys/md.singleparticle.net/
cp ~/md.singleparticle.net.pub /etc/cvmfs/keys/md.singleparticle.net/
Create the client configuration file /etc/cvmfs/default.d/60-md-singleparticle-net.conf and add the following lines to this file
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CVMFS_CONFIG_REPOSITORY=md.singleparticle.net
CVMFS_DEFAULT_DOMAIN=singleparticle.net
CVMFS_SERVER_URL="http://106.15.9.90/cvmfs/md.singleparticle.net"
CVMFS_KEYS_DIR="/etc/cvmfs/keys/md.singleparticle.net/"
CVMFS_HTTP_PROXY='DIRECT'
Create another configuration file /etc/cvmfs/config.d/md.singleparticle.net.conf and add the following lines to this file
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CVMFS_SERVER_URL="http://106.15.9.90/cvmfs/md.singleparticle.net"
CVMFS_KEYS_DIR="/etc/cvmfs/keys/md.singleparticle.net/"
Perform a mount operation (This step may take up to ten seconds or so, depending on the speed of the network.)
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mkdir /cvmfs/md.singleparticle.net
sudo mount -t cvmfs md.singleparticle.net /cvmfs/md.singleparticle.net
If you want to automount on boot, just add the following line to /etc/fstab
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md.singleparticle.net /cvmfs/md.singleparticle.net cvmfs defaults,_netdev,nodev 0 0
Lmod Configuration
Make a new file /etc/profile.d/singleparticle.sh and add the following lines to this file
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source /cvmfs/md.singleparticle.net/lmod/etc/conda/activate.d/lmod-activate.sh
module use /cvmfs/md.singleparticle.net/Repo/modules/all
Then run
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source /etc/profile
Instructions for using the software
List all the packages
module avail
OpenMM
module load OpenMM/8.0.0-foss-2022a-CUDA-11.5.2
PySCF
module load PySCF/2.1.1-foss-2022a
PSI4
module load PSI4/1.7-foss-2022a
AmberTools
module load AmberTools/22.3-foss-2022a
GROMACS
module load GROMACS/2022.5-foss-2022a-CUDA-11.7.0-PLUMED-2.8.2
PLUMED
module load PLUMED/2.8.2-foss-2022a
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© 2022 by Single Particle, LLC
San Diego, California
