Comments (1)
I will refactor the deepmd api recently
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Related Issues (20)
- OpenMP variable `ngpts` in cp2k-2024.1/src/pw/pw_methods.F HOT 10
- Inquiry about Differences and Connections between CPMD and CP2K. HOT 4
- Compilation cp2k on AMD EPYC 9654/9754 Using Intel oneAPI. HOT 6
- Rerun slow regtest once more before flagging it
- How to set pseudo-hydrogen?
- AIMD with NPT get randomly stuck HOT 2
- MPI tests on s390x
- cmake configure failed because of COMSA-2.6.6 HOT 2
- Error compiling cp2k "cuInit failed with error" HOT 1
- Error: corrupted size vs. prev_size when running cp2k on cluster HOT 3
- Error running CP2K with NVIDIA A100 on HPC environment HOT 1
- Potential Bug: Space group not maintained during cell optimization despite KEEP_SPACE_GROUP=T
- Should I select Double Precision or Single Precision GPU card for cp2k GPU Version? HOT 1
- RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp tested on AMD Zen4 cpu with mpich and mkl reports error HOT 1
- CMake VERSION_MAJOR variable not updated for 2024.1 release HOT 4
- torsion colvar and dihedral_angle sign difference
- found an unknown keyword GLOBAL in section __ROOT__ HOT 5
- CMake can't find spglib on Ubuntu/Debian HOT 4
- CMake can't find several packages from the toolchain
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