A Revolutionary Zero-Maintenance Platform
Empowering Your Computational Chemistry Research
PsiStack transforms the way you manage computational chemistry software by bringing together a wide range of powerful tools into a single, user-friendly, and maintenance-free platform. Say goodbye to complex and time-consuming software installations and deployments—PsiStack makes the process effortless, so you can focus on what truly matters: your research.
Access all the computational chemistry tools you need in one place.
One-Line Installation
Set up your entire environment with a single command.
Automated Updates
Stay current with the latest versions, no manual updates are needed.
On-Demand Loading
Load software only when needed to save resources.
Multi-Version Support
Easily manage both current and legacy software versions.
Secure Downloads
Enjoy safe and transparent downloads, monitored for security.
PsiStack supports a comprehensive range of computational chemistry tools to ensure you have access to essential software for your research. Current tools include:
PsiStack is compatible with various operating systems, making it versatile for different research environments:
Stay informed about PsiStack’s ongoing development. We are continuously enhancing PsiStack based on user feedback and evolving research needs.
October 16, 2024: PsiStack repository officially released.
August 23, 2024: Public testing began.
August 22, 2024: PSI4, PySCF, and xTB online.
August 17, 2024: OpenMM online.
August 16, 2024: GROMACS and LAMMPS online.
August 15, 2024: OpenBabel and AutoDock online.
August 12, 2024: PLUMED online
August 11, 2024: AmberTools online.
July 27, 2024: Search path scheme for shared libraries updated.
July 11, 2024: Internal testing begins.
July 10, 2024: Mathematics libraries online.
July 1, 2024: Toolchain compilation completed.
Set up the PsiStack client by running a simple one-line command in your terminal:
$ curl -s https://stack.singleparticle.cloud/PsiStack-install.sh | sudo sh
For further details on the installation process, please refer to the video guide.
Once PsiStack is installed, you can easily access and utilize the software tools available. Here’s how:
List all packages:
$ module avail
Use OpenMM
$ module load OpenMM/8.0.0-foss-2022a-CUDA-11.8.0
Use PySCF
$ module load PySCF/2.1.1-foss-2022a
Use PSI4
$ module load PSI4/1.7-foss-2022a
Use AmberTools
$ module load AmberTools/22.3-foss-2022a
Use GROMACS
$ module load GROMACS/2023.1-foss-2022a-CUDA-11.8.0
Use PLUMED
$ module load PLUMED/2.8.1-foss-2022a
Need more technical support?
Please contact: psistack@singleparticle.com