1.4.1 release (#414)

* 1.4.1 release

* the dependent pyscf version

* Update README

Author: sunqm

CHANGELOG

@@ -1,3 +1,22 @@
+v1.4.1 (2025-05-20)
+-------------------
+* New Features
+  - Analytical hessian for VV10 functionals
+  - DFT polarizability with VV10 functionals
+  - TDDFT for VV10 functionals
+  - Non-adiabatic coupling constants for TDDFT states
+  - TDDFT gradients and geometry optimization solver for excited states
+  - LR-PCM for TDDFT and TDDFT gradients
+  - TDDFT-ris method
+* Improvements
+  - Optimization CUDA kernel and integral screening for MD J-engine. The MD
+    J-engine is utilized by default for large system HF and DFT computation.
+  - Optimization for PBC gaussian density fitting at gamma point.
+  - ECP gradients CUDA kernel
+  - Reduced atomicAdd overhead in Rys JK kernel
+* Fixes
+  - MINAO initial guess for ghost atoms
+
 v1.4.0 (2025-03-27)
 -------------------
 * New Features

README.md

@@ -20,6 +20,12 @@ Then, install the appropriate package based on your CUDA version:
 | **CUDA 11.x** |  ```pip3 install gpu4pyscf-cuda11x``` | ```pip3 install cutensor-cu11``` |
 | **CUDA 12.x** |  ```pip3 install gpu4pyscf-cuda12x``` | ```pip3 install cutensor-cu12``` |
 
+The versions of CuPy and cuTENSOR are strongly interdependent and should not be combined arbitrarily.
+The recommended combinations include:
+1. CuPy 13.3.0 + cuTENSOR 2.0.2
+2. CuPy 13.4.1 + cuTENSOR 2.2.0
+
+Using other versions or combinations may lead to failures in functionality. 
 We **recommend** creating a dedicated environment using:
 ```sh
 pip3 install --no-cache-dir -r requirements.txt

gpu4pyscf/__init__.py

@@ -12,6 +12,6 @@
 # See the License for the specific language governing permissions and
 # limitations under the License.
 
-__version__ = '1.4.0'
+__version__ = '1.4.1'
 
 from . import lib, grad, hessian, solvent, scf, dft, tdscf, nac

setup.py

@@ -134,7 +134,7 @@ def initialize_with_default_plat_name(self):
     ],
     cmdclass={'build_py': CMakeBuildPy},
     install_requires=[
-        'pyscf~=2.8.0',
+        'pyscf>=2.8.0',
         'pyscf-dispersion',
         f'cupy-cuda{CUDA_VERSION}>=13.0,!=13.4.0', # Due to expm in cupyx.scipy.linalg and cutensor 2.0
         'geometric',