2025-Mar09 main code

bug fix for production phase average energy, updated example

1. average energy ignored initial energy read from restart file, now fixed
2. error bars of guest-guest Ewald summation is getting 0.000 due to typo (!) in maths.cuh, now fixed
3. restart examples for both reading LAMMPS data file and RASPA-2 restart file are updated with 100K + 100K MC steps, averaged energies and error bars are verified and correct now

2025-Feb09 main code

Updates:

1. MC moves refactored into move classes
2. small changes for gRASPA_pybind

Jan13-2025 Release

small bug fix (writing movie files)

2024-Dec12 main code

Dec. 2024 backup release

2024-Nov05 main code

some speedup, 10% - 20%
excess loading for GCMC when using Peng-Robinson EOS

2024-Sept30 main code

end of Sept. backup release
some warning fixes

2024-Sept12 main code

PR: heat of adsorption for single and multiple components

heat of adsorption for single and multiple components
with new XeKr mixture, Bae mix-ligand CO2/methane mixture, and NU2000 p-xylene tests

2024-Aug12 main code

main gRASPA code @ 081224

gRASPA-HTC: high-throughput-calculations

A standalone version of the gRASPA code that runs a GCMC simulation per CUDA block.
Source code and example input files included.

The user needs to provide a folder with structures (in .cif format) with a list of frameworks in the same folder.

See simulation.input file included for more information.

gRASPA translated to SYCL/C++

A version of gRASPA with GPU kernel functions translated to SYCL from CUDA.
For those who are curious about different devices.
It can be used for non-NVIDIA devices (Intel/AMD GPU cards), or even non-GPUs (parallel CPUs, FPGAs). It was reviewed around Dec. 2023.

Read more about SYCL: https://www.khronos.org/sycl/