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remove useless files and foldes #39

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merged 3 commits into from
Oct 19, 2023
Merged

remove useless files and foldes #39

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aef6d57
🌈 style: delete useless files
QG-phy Oct 19, 2023
42c687e
test: update test_readdata.py
QG-phy Oct 19, 2023
07b7a65
Merge branch 'deepmodeling:main' into cl_files
QG-phy Oct 19, 2023
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20 changes: 0 additions & 20 deletions .gitlab-ci.yml
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52 changes: 0 additions & 52 deletions .workflow/branch-pipeline.yml
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50 changes: 0 additions & 50 deletions .workflow/master-pipeline.yml
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51 changes: 0 additions & 51 deletions .workflow/pipeline-20221109.yml
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37 changes: 0 additions & 37 deletions .workflow/pr-pipeline.yml
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9 changes: 0 additions & 9 deletions Dockerfile.gitlab
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8 changes: 5 additions & 3 deletions dptb/tests/test_readdata.py
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Original file line number Diff line number Diff line change
Expand Up @@ -3,6 +3,7 @@
import pytest
from ase.io import read
from ase.io.trajectory import Trajectory
import os

@pytest.fixture(scope='session', autouse=True)
def root_directory(request):
Expand Down Expand Up @@ -62,10 +63,11 @@ def read2bin(root_directory):
kpoints = np.loadtxt(in_dir + '/' + kpoints_file)

trajstrs = read(in_dir + '/' + struct_file, format='vasp',index=':')
traj = Trajectory(in_dir + '/' + 'xdat.traj',mode='w')
traj = Trajectory(in_dir + '/' + 'xdat2.traj',mode='w')
for i in range(1):
traj.write(atoms=trajstrs[i])
traj.close()

np.save(in_dir + '/' + 'eigs.npy',eigvaules)
np.save(in_dir + '/' + 'kpoints.npy',kpoints)
#np.save(in_dir + '/' + 'eigs.npy',eigvaules)
#np.save(in_dir + '/' + 'kpoints.npy',kpoints)
#os.remove(in_dir + '/' + 'xdat.traj')
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