diff --git a/README.md b/README.md index 6a30cbbf..a7b979f4 100644 --- a/README.md +++ b/README.md @@ -51,6 +51,7 @@ Features - Nonlocal functional correction (vv10) for SCF and gradient; - ECP is supported and calculated on CPU; - PCM models, SMD model, their analytical gradients, and semi-analytical Hessian matrix; +- Unrestricted Hartree-Fock and Unrestricted DFT, gradient, and Hessian Limitations -------- @@ -87,7 +88,25 @@ h = mf.Hessian() h_dft = h.kernel() # compute analytical Hessian ``` -Find more examples in gpu4pyscf/examples + +`to_gpu` is supported since PySCF 2.5.0 +```python +import pyscf +from pyscf.dft import rks + +atom =''' +O 0.0000000000 -0.0000000000 0.1174000000 +H -0.7570000000 -0.0000000000 -0.4696000000 +H 0.7570000000 0.0000000000 -0.4696000000 +''' + +mol = pyscf.M(atom=atom, basis='def2-tzvpp') +mf = rks.RKS(mol, xc='LDA').density_fit().to_gpu() # move PySCF object to GPU4PySCF object +e_dft = mf.kernel() # compute total energy + +``` + +Find more examples in [gpu4pyscf/examples](https://github.com/pyscf/gpu4pyscf/tree/master/examples) Benchmarks -------- @@ -108,5 +127,5 @@ Speedup with GPU4PySCF v0.6.0 on A100-80G over Q-Chem 6.1 on 32-cores CPU (Desit | 095_Azadirachtin | 95 | 5.58 | 7.72 | 24.18 | 26.84 | 25.21 | | 113_Taxol | 113 | 5.44 | 6.81 | 24.58 | 29.14 | nan | -Find more benchmarks in gpu4pyscf/benchmarks +Find more benchmarks in [gpu4pyscf/benchmarks](https://github.com/pyscf/gpu4pyscf/tree/master/benchmarks) diff --git a/builder/setup_libxc.py b/builder/setup_libxc.py index 84f0308d..ba23e885 100644 --- a/builder/setup_libxc.py +++ b/builder/setup_libxc.py @@ -35,7 +35,7 @@ DOWNLOAD_URL = None CLASSIFIERS = None PLATFORMS = None -VERSION = '0.2' +VERSION = '0.3' def get_cuda_version(): nvcc_out = subprocess.check_output(["nvcc", "--version"]).decode('utf-8') diff --git a/gpu4pyscf/__init__.py b/gpu4pyscf/__init__.py index a4004db7..3202e528 100644 --- a/gpu4pyscf/__init__.py +++ b/gpu4pyscf/__init__.py @@ -1,6 +1,6 @@ from . import lib, grad, hessian, solvent, scf, dft -__version__ = '0.7.3' +__version__ = '0.7.4' # monkey patch libxc reference due to a bug in nvcc from pyscf.dft import libxc diff --git a/gpu4pyscf/cc/__init__.py b/gpu4pyscf/cc/__init__.py new file mode 100644 index 00000000..9d41c77d --- /dev/null +++ b/gpu4pyscf/cc/__init__.py @@ -0,0 +1 @@ +from .cc import ccsd_incore \ No newline at end of file diff --git a/gpu4pyscf/lib/CMakeLists.txt b/gpu4pyscf/lib/CMakeLists.txt index ad1ee3b0..0c56d23f 100644 --- a/gpu4pyscf/lib/CMakeLists.txt +++ b/gpu4pyscf/lib/CMakeLists.txt @@ -26,7 +26,7 @@ set(CMAKE_C_STANDARD "99") if(DEFINED CUDA_ARCHITECTURES) set(CMAKE_CUDA_ARCHITECTURES "${CUDA_ARCHITECTURES}") else() - set(CMAKE_CUDA_ARCHITECTURES "70-real;80-real") + set(CMAKE_CUDA_ARCHITECTURES "70-real;80-real;90-real") endif() message("CUDA_ARCHITECTURES: ${CMAKE_CUDA_ARCHITECTURES}")