fix workflow

.github/workflows/install_pyscf.sh

@@ -2,13 +2,13 @@
 python -m pip install --upgrade pip
 python -m pip cache purge
 pip install wheel
-pip install numpy
-pip install 'scipy<1.12'
-pip install h5py
-pip install jaxlib
-pip install jax
 pip install pytest
 pip install pytest-cov
-
-pip install 'pyscf==2.3'
-pip install 'pyscfadlib==0.1.4'
+#pip install numpy
+#pip install 'scipy<1.12'
+#pip install h5py
+#pip install jaxlib
+#pip install jax
+#pip install 'pyscf==2.3'
+#pip install 'pyscfadlib==0.1.4'
+pip install .

.pylintrc

@@ -8,7 +8,10 @@
 [MASTER]
 
 # Files or directories to be skipped. They should be base names, not paths.
-ignore=test
+ignore=test,
+       backend,
+       numpy,
+       ml,
 
 # Files or directories matching the regex patterns are skipped. The regex
 # matches against base names, not paths.

pyscfad/backend/_torch/numpy.py

@@ -7,7 +7,7 @@ def asarray(a, dtype=None, order=None, *, like=None, **kwargs):
 def iscomplexobj(x):
     return torch.is_complex(x)
 
-abs             =  ops.abs        
+abs             =  ops.abs
 absolute        =  ops.absolute
 add             =  ops.add
 all             =  ops.all

pyscfad/cc/dfccsd.py

@@ -1,5 +1,5 @@
-from pyscfad import numpy as np
 from pyscf.lib import square_mat_in_trilu_indices
+from pyscfad import numpy as np
 from pyscfad import util
 from pyscfad import lib
 from pyscfad.ao2mo import _ao2mo

pyscfad/ml/scf/hf.py

@@ -24,7 +24,6 @@ def get_occ(self, mo_energy=None, mo_coeff=None):
             mo_energy = self.mo_energy
         mo_energy = ops.convert_to_numpy(mo_energy)
         return super().get_occ(mo_energy)
-
 
 if __name__ == '__main__':
     import torch

pyscfad/numpy/_numpy.py

@@ -3,7 +3,7 @@
 asarray         =  backend.numpy.asarray
 iscomplexobj    =  backend.numpy.iscomplexobj
 
-abs             =  backend.numpy.abs        
+abs             =  backend.numpy.abs
 absolute        =  backend.numpy.absolute
 add             =  backend.numpy.add
 all             =  backend.numpy.all