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QuantumMisaka
/
ATST-Tools
Advanced ASE Transition State Tools for ABACUS
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2
Issues:
9
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6
QuantumMisaka/ATST-Tools Issues
"ERROR: The property "forces" is not available." raised by neb_make_pymatgen.py
Closed
4 months ago
Comments count
4
Problems with parallel execution of neb_run or autoneb_run
Closed
4 months ago
Comments count
5
ASE Error: "Atoms object has no calculator."
Closed
4 months ago
Comments count
6
WARNING: Total thread number on this node mismatches with hardware availability. This may cause poor performance.
Closed
4 months ago
Comments count
2
ASE problem: unreasonable init_neb_chain.traj with oxygen vacancy diffusion simulation
Closed
5 months ago
Comments count
1
parallel problem on SLURM system
Closed
8 months ago
Comments count
4
How to perform the resumption in the ase-neb-abacus workflow?
Closed
9 months ago
Comments count
2
too close atoms in STRU generated by ase-neb-abacus
Closed
9 months ago
Comments count
4
Feature: Reconstruct and Decoupling of all code
Closed
10 months ago