Introducing PsiStack
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
PsiStack currently supports popular tools such as Amber, Gromacs, OpenMM, PsiCode, XTB, Plumed, and PySCF, running across multiple operating systems, including CentoS, Rocky, and Ubuntu, with continuous updates adding even more capabilities.
PsiStack Keyfeatures:
All-in-One Software Platform
Seamless One-minute Deployment
Always Up-to-Date Solutions
Secure and Reliable Data Handling
Effcient On-Demand Access
Dynamic Multi-Version Support
What powers PsiStack?
Integrates a diverse range of open-source software, from quantum mechanics to molecular dynamics, all within a single platform.
Effortlessly deploys software in just one minute, breaking down IT barriers.
Regularly incorporates new software and updates existing ones to the latest versions, reducing operational and maintenance costs.
Optimizes local resource usage through lazy loading, ensuring data transfer only as needed and meeting users' precise software demands.
Uses only outgoing HTTP connections to bypass firewall restrictions, ensuring the safety of your local data storage.
Supports multiple versions of the same software, catering to various customer requirements for both new and old 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
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
Client Configuration
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
Need Assistance? We're here to help.
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