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CompPhysVienna / n2p2

n2p2 - A Neural Network Potential Package
https://compphysvienna.github.io/n2p2/
GNU General Public License v3.0
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LAMMPS interface can not be compiled with current stable version of LAMMPS #112

Closed mastricker closed 3 years ago

mastricker commented 3 years ago

Describe the bug I consider this as a but, because I did not find any information on which lammps version to use for the Lammps interface. The "bug" is that newer stable releases of lammps (> stable_3Mar2020). Last working version is the Lammps stable release tagged with stable_3Mar2020.

To Reproduce Steps to reproduce the behavior:

  1. Git version with tag v2.1.4 (2)
  2. Standard
  3. Lammps
  5. Please provide the error message or describe the crash behavior. 
../compute_event_displace.cpp: In constructor ‘LAMMPS_NS::ComputeEventDisplace::ComputeEventDisplace(LAMMPS_NS::LAMMPS*, int, char**)’:
../compute_event_displace.cpp:43:33: error: ‘class LAMMPS_NS::Force’ has no member named ‘numeric’
   43 |   double displace_dist = force->numeric(FLERR,arg[3]);

Expected behavior Lammps interface can be compiled with latest n2p2 and lammps releases

mastricker commented 3 years ago

To add to this: make lammps-nnp seems to work flawlessly - I'll update...

mastricker commented 3 years ago

Now that I worked on it, it seems unrelated...sorry, closing again.