OSSci is attending the EuChemS CompChem 2023 conference in Thessaloniki, Greece this week. Around 300 attendees, mostly from Europe, are here to share their latest findings in computational chemistry.
We’re using this opportunity to hear which OSS tools are being used and collect data for our prototype. So far, seven tools have come up:
- DeepMD-kit – A deep learning package for many-body potential energy representation and molecular dynamics: https://github.com/deepmodeling/deepmd-kit
- OpenMolcas – A quantum chemistry software package developed by scientists and intended to be used by scientists. It includes programs to apply many different electronic structure methods to chemical systems, but its key feature is the multiconfigurational approach, with methods like CASSCF and CASPT2: https://gitlab.com/Molcas/OpenMolcas
- TheoDORE – A package for Theoretical Density, Orbital Relaxation and Exciton analysis: https://theodore-qc.sourceforge.io/
- plumed2 – The community-developed PLUgin for MolEcular Dynamics: https://github.com/plumed/plumed2
- CP2K – A quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems: https://github.com/cp2k/cp2k
- Quantum ESPRESSO – An integrated suite of Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. It is based on density-functional theory, plane waves, and pseudopotentials: https://gitlab.com/QEF/q-e
- iRASPA – This software is a general purpose classical simulation package. It has been developed at Northwestern University (Evanston, USA) during 2006-2011 in active collaboration with University Pablo de Olavide (Seville, Spain), and the Technical University of Delft. It can be used for the simulation of molecules in gases, fluids, zeolites, aluminosilicates, metal-organic frameworks, carbon nanotubes and external fields: https://github.com/iRASPA/RASPA2
By manually pulling the contributors from GitHub and GitLab, a first few connections between projects have appeared (via mutual contributors):
Hearing good feedback here so far. Hope to have a more complete view ready by this time Wednesday.
A few questions people are asking:
- How can I contribute (e.g., to add content, flag errors)?
- Will the map have the ability to filter tools by programming language?
- Will there be some kind of rating system to help indicate the health of a project?
Follow along on Kumu (you can filter by tag “EuChemSCompChem” to show only the additions that were made during the conference): https://kumu.io/tbonnemann/ossci-moss#moss/moss-euchemscompchem