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SOF-7194: fix qe input file prefix
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pranabdas committed Jan 9, 2024
1 parent 0f01c3d commit 30bfe3a
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Showing 4 changed files with 4 additions and 4 deletions.
2 changes: 1 addition & 1 deletion assets/deepmd/qe_cp_to_deepmd.j2.py
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import numpy as np

# https://docs.deepmodeling.com/projects/dpdata/en/master/formats/QECPTrajFormat.html
data = dpdata.LabeledSystem("generate_dft_data", fmt="qe/cp/traj")
data = dpdata.LabeledSystem("cp", fmt="qe/cp/traj")
print("Dataset contains total {0} frames".format(len(data)))

# randomly choose 20% index for validation_data
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2 changes: 1 addition & 1 deletion executables/deepmd/dp_lmp.yml
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Expand Up @@ -3,7 +3,7 @@ monitors:
- standard_output
results: []
flavors:
dp_lmp:
lammps:
input:
- name: in.lammps
- name: structure.lmp
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2 changes: 1 addition & 1 deletion src/js/data/templates.js

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