Adjust CI test pipelines and other updates

sunqm · Oct 10, 2023 · 1b6b567 · 1b6b567
1 parent 85a8183
commit 1b6b567
Show file tree

Hide file tree

Showing 4 changed files with 4 additions and 39 deletions.
diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml
@@ -43,10 +43,10 @@ jobs:
   linux-build-aarch64:
     runs-on: ${{ matrix.os }}
     strategy:
-      fail-fast: false
+      fail-fast: true
       matrix:
         os: [ubuntu-20.04]
-        pyver: [cp37-cp37m, cp38-cp38, cp39-cp39]
+        pyver: [cp39-cp39m]
     env:
       img: quay.io/pypa/manylinux2014_aarch64
     steps:
@@ -76,7 +76,7 @@ jobs:
   macos-build:
     runs-on: macos-latest
     strategy:
-      fail-fast: false
+      fail-fast: true
       matrix:
         python-version: ["3.7"]
     steps:

diff --git a/pyscf/lib/misc.py b/pyscf/lib/misc.py
@@ -73,7 +73,7 @@ def _ldd(so_file):
                 break
         del p, so_file, _ldd
 
-from pyscf.lib import param
+from pyscf.lib import parameters as param
 from pyscf import __config__
 
 if h5py.version.version[:4] == '2.2.':

diff --git a/pyscf/scf/hf.py b/pyscf/scf/hf.py
@@ -1902,39 +1902,6 @@ def reset(self, mol=None):
         self._eri = None
         return self
 
-    @property
-    def hf_energy(self):  # pragma: no cover
-        sys.stderr.write('WARN: Attribute .hf_energy will be removed in PySCF v1.1. '
-                         'It is replaced by attribute .e_tot\n')
-        return self.e_tot
-    @hf_energy.setter
-    def hf_energy(self, x):  # pragma: no cover
-        sys.stderr.write('WARN: Attribute .hf_energy will be removed in PySCF v1.1. '
-                         'It is replaced by attribute .e_tot\n')
-        self.hf_energy = x
-
-    @property
-    def level_shift_factor(self):  # pragma: no cover
-        sys.stderr.write('WARN: Attribute .level_shift_factor will be removed in PySCF v1.1. '
-                         'It is replaced by attribute .level_shift\n')
-        return self.level_shift
-    @level_shift_factor.setter
-    def level_shift_factor(self, x):  # pragma: no cover
-        sys.stderr.write('WARN: Attribute .level_shift_factor will be removed in PySCF v1.1. '
-                         'It is replaced by attribute .level_shift\n')
-        self.level_shift = x
-
-    @property
-    def damp_factor(self):  # pragma: no cover
-        sys.stderr.write('WARN: Attribute .damp_factor will be removed in PySCF v1.1. '
-                         'It is replaced by attribute .damp\n')
-        return self.damp
-    @damp_factor.setter
-    def damp_factor(self, x):  # pragma: no cover
-        sys.stderr.write('WARN: Attribute .damp_factor will be removed in PySCF v1.1. '
-                         'It is replaced by attribute .damp\n')
-        self.damp = x
-
     def apply(self, fn, *args, **kwargs):
         if callable(fn):
             return lib.StreamObject.apply(self, fn, *args, **kwargs)

diff --git a/pyscf/x2c/x2c.py b/pyscf/x2c/x2c.py
@@ -767,8 +767,6 @@ def dip_moment(self, mol=None, dm=None, unit='Debye', verbose=logger.NOTE,
         if mol is None: mol = self.mol
         if dm is None: dm = self.make_rdm1()
         log = logger.new_logger(mol, verbose)
-
-        nao = mol.nao
         charges = mol.atom_charges()
         coords  = mol.atom_coords()
         nucl_dip = numpy.einsum('i,ix->x', charges, coords)