Thanks to visit codestin.com
Credit goes to github.com

Skip to content

Release v1.4 #5

New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merged
merged 1 commit into from
May 12, 2025
Merged

Release v1.4 #5

Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
1 commit
Select commit
File filter

Filter by extension

Filter by extension
Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
2 changes: 1 addition & 1 deletion pyscf/dispersion/__init__.py
View file
Open in desktop
Original file line number Diff line number Diff line change
@@ -1 +1 @@
__version__ = '1.3.0'
__version__ = '1.4.0'
10 changes: 9 additions & 1 deletion pyscf/dispersion/dftd4.py
View file
Open in desktop
Original file line number Diff line number Diff line change
Expand Up @@ -49,9 +49,17 @@ def __init__(self, mol, xc, version='d4', ga=None, gc=None, wf=None, atm=False):
self._param = None

log = lib.logger.new_logger(mol)
import pyscf
from packaging import version
if version.parse(pyscf.__version__) <= version.parse('2.9.0'):

# https://github.com/dftd4/dftd4/pull/276
if xc_lc == 'wb97x':
log.warn('The previous wb97x is renamed as wb97x-2008. Now D4 dispersion for wb97x is the replacement of vv10 in wb97x-v. See https://github.com/dftd4/dftd4/blob/main/README.md')
log.warn('The previous wb97x is renamed as wb97x-2008. \
Since pyscf-dispersion v1.4, D4 dispersion for wb97x is \
the replacement of vv10 in wb97x-v. \
See https://github.com/dftd4/dftd4/blob/main/README.md')

coords = np.asarray(mol.atom_coords(), dtype=np.double, order='C')
charge = np.array([mol.charge], dtype=np.double)
nuc_types = [gto.charge(mol.atom_symbol(ia))
Expand Down
Loading