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snurr-group / gRASPA

GPU Monte Carlo Simulation Code with a taste of RASPA
MIT License
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ML Potential Allegro fix #47

Closed Zhaoli2042 closed 1 month ago

Zhaoli2042 commented 1 month ago
  1. now your order of pseudo atoms will automatically match to the Allegro model's element list without sorting the order beforehand
  2. some small update to the compilation file