diff --git a/.github/workflows/ci.yml b/.github/workflows/ci.yml index 277bb21c33..af21117e43 100644 --- 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 index dfd38b23f2..00c0f01f7a 100644 --- 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 index ae7d292e65..6526331ac1 100644 --- 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 index 635f415bac..de9ba596bd 100644 --- 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)