Seeking Advice: RASPA3 vs RASPA2 on CentOS 7

[wangwei]

Dear everyone,

I hope this message finds you well. I am currently exploring the use of RASPA for adsorption and diffusion simulations on **CentOS 7**, and I am trying to decide between **RASPA2** and the recently released **RASPA3**.
The new RASPA3 release looks exciting, with significant speed improvements (up to 6x for benchmark systems) and additional features like thermodynamic integration, a Python API, and improved output for density computation. However, I noticed that CentOS 7 was not explicitly mentioned in the system requirements or documentation.
Given the modern C++ implementation of RASPA3, I'm concerned about potential compatibility issues with CentOS 7, which uses older libraries and compilers by default. While I can upgrade the toolchain (e.g., GCC, CMake), this would add complexity to the setup process. On the other hand, RASPA2 is more established and might be easier to get up and running on CentOS 7, though it lacks the advanced features and performance improvements of RASPA3.
**Here are my main questions:**
1. Has anyone successfully installed and run RASPA3 on CentOS 7? If so, were there any significant challenges?
2. For a CentOS 7 environment, would you recommend sticking with RASPA2 for simplicity, or is the effort to configure RASPA3 worthwhile given its new features?
3. Are there specific compatibility tips or best practices for RASPA3 on older Linux distributions?
Any guidance or shared experiences would be greatly appreciated.
Kind regards,
WANGWEI