In [1]:

!pip install deepmd-kit[gpu,cu11,ipi]

Collecting deepmd-kit[cu11,gpu,ipi]
  Downloading deepmd_kit-2.2.2-py38-none-manylinux_2_28_x86_64.whl (3.1 MB)
     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 3.1/3.1 MB 26.8 MB/s eta 0:00:00
Requirement already satisfied: numpy in /usr/local/lib/python3.10/dist-packages (from deepmd-kit[cu11,gpu,ipi]) (1.22.4)
Requirement already satisfied: scipy in /usr/local/lib/python3.10/dist-packages (from deepmd-kit[cu11,gpu,ipi]) (1.10.1)
Requirement already satisfied: pyyaml in /usr/local/lib/python3.10/dist-packages (from deepmd-kit[cu11,gpu,ipi]) (6.0)
Collecting dargs>=0.2.9 (from deepmd-kit[cu11,gpu,ipi])
  Downloading dargs-0.3.5-py3-none-any.whl (18 kB)
Collecting python-hostlist>=1.21 (from deepmd-kit[cu11,gpu,ipi])
  Downloading python-hostlist-1.23.0.tar.gz (36 kB)
  Preparing metadata (setup.py) ... done
Requirement already satisfied: h5py in /usr/local/lib/python3.10/dist-packages (from deepmd-kit[cu11,gpu,ipi]) (3.8.0)
Collecting wcmatch (from deepmd-kit[cu11,gpu,ipi])
  Downloading wcmatch-8.4.1-py3-none-any.whl (39 kB)
Requirement already satisfied: packaging in /usr/local/lib/python3.10/dist-packages (from deepmd-kit[cu11,gpu,ipi]) (23.1)
Collecting nvidia-cuda-runtime-cu11 (from deepmd-kit[cu11,gpu,ipi])
  Downloading nvidia_cuda_runtime_cu11-11.8.89-py3-none-manylinux1_x86_64.whl (875 kB)
     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 875.6/875.6 kB 75.0 MB/s eta 0:00:00
Collecting nvidia-cublas-cu11 (from deepmd-kit[cu11,gpu,ipi])
  Downloading nvidia_cublas_cu11-11.11.3.6-py3-none-manylinux1_x86_64.whl (417.9 MB)
     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 417.9/417.9 MB 4.0 MB/s eta 0:00:00
Collecting nvidia-cufft-cu11 (from deepmd-kit[cu11,gpu,ipi])
  Downloading nvidia_cufft_cu11-10.9.0.58-py3-none-manylinux1_x86_64.whl (168.4 MB)
     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 168.4/168.4 MB 6.5 MB/s eta 0:00:00
Collecting nvidia-curand-cu11 (from deepmd-kit[cu11,gpu,ipi])
  Downloading nvidia_curand_cu11-10.3.0.86-py3-none-manylinux1_x86_64.whl (58.1 MB)
     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 58.1/58.1 MB 14.5 MB/s eta 0:00:00
Collecting nvidia-cusolver-cu11 (from deepmd-kit[cu11,gpu,ipi])
  Downloading nvidia_cusolver_cu11-11.4.1.48-py3-none-manylinux1_x86_64.whl (128.2 MB)
     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 128.2/128.2 MB 7.8 MB/s eta 0:00:00
Collecting nvidia-cusparse-cu11 (from deepmd-kit[cu11,gpu,ipi])
  Downloading nvidia_cusparse_cu11-11.7.5.86-py3-none-manylinux1_x86_64.whl (204.1 MB)
     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 204.1/204.1 MB 6.3 MB/s eta 0:00:00
Collecting nvidia-cudnn-cu11 (from deepmd-kit[cu11,gpu,ipi])
  Downloading nvidia_cudnn_cu11-8.9.2.26-py3-none-manylinux1_x86_64.whl (732.3 MB)
     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 732.3/732.3 MB 2.4 MB/s eta 0:00:00
Collecting nvidia-cuda-nvcc-cu11 (from deepmd-kit[cu11,gpu,ipi])
  Downloading nvidia_cuda_nvcc_cu11-11.8.89-py3-none-manylinux1_x86_64.whl (19.5 MB)
     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 19.5/19.5 MB 72.2 MB/s eta 0:00:00
Collecting i-PI (from deepmd-kit[cu11,gpu,ipi])
  Downloading i_PI-2.4.0-py3-none-any.whl (407 kB)
     ━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━━ 407.4/407.4 kB 43.0 MB/s eta 0:00:00
Requirement already satisfied: tensorflow==2.12.0 in /usr/local/lib/python3.10/dist-packages (from deepmd-kit[cu11,gpu,ipi]) (2.12.0)
Requirement already satisfied: absl-py>=1.0.0 in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (1.4.0)
Requirement already satisfied: astunparse>=1.6.0 in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (1.6.3)
Requirement already satisfied: flatbuffers>=2.0 in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (23.5.26)
Requirement already satisfied: gast<=0.4.0,>=0.2.1 in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (0.4.0)
Requirement already satisfied: google-pasta>=0.1.1 in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (0.2.0)
Requirement already satisfied: grpcio<2.0,>=1.24.3 in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (1.56.0)
Requirement already satisfied: jax>=0.3.15 in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (0.4.10)
Requirement already satisfied: keras<2.13,>=2.12.0 in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (2.12.0)
Requirement already satisfied: libclang>=13.0.0 in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (16.0.0)
Requirement already satisfied: opt-einsum>=2.3.2 in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (3.3.0)
Requirement already satisfied: protobuf!=4.21.0,!=4.21.1,!=4.21.2,!=4.21.3,!=4.21.4,!=4.21.5,<5.0.0dev,>=3.20.3 in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (3.20.3)
Requirement already satisfied: setuptools in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (67.7.2)
Requirement already satisfied: six>=1.12.0 in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (1.16.0)
Requirement already satisfied: tensorboard<2.13,>=2.12 in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (2.12.3)
Requirement already satisfied: tensorflow-estimator<2.13,>=2.12.0 in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (2.12.0)
Requirement already satisfied: termcolor>=1.1.0 in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (2.3.0)
Requirement already satisfied: typing-extensions>=3.6.6 in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (4.6.3)
Requirement already satisfied: wrapt<1.15,>=1.11.0 in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (1.14.1)
Requirement already satisfied: tensorflow-io-gcs-filesystem>=0.23.1 in /usr/local/lib/python3.10/dist-packages (from tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (0.32.0)
Collecting bracex>=2.1.1 (from wcmatch->deepmd-kit[cu11,gpu,ipi])
  Downloading bracex-2.3.post1-py3-none-any.whl (12 kB)
Requirement already satisfied: wheel<1.0,>=0.23.0 in /usr/local/lib/python3.10/dist-packages (from astunparse>=1.6.0->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (0.40.0)
Requirement already satisfied: ml-dtypes>=0.1.0 in /usr/local/lib/python3.10/dist-packages (from jax>=0.3.15->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (0.2.0)
Requirement already satisfied: google-auth<3,>=1.6.3 in /usr/local/lib/python3.10/dist-packages (from tensorboard<2.13,>=2.12->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (2.17.3)
Requirement already satisfied: google-auth-oauthlib<1.1,>=0.5 in /usr/local/lib/python3.10/dist-packages (from tensorboard<2.13,>=2.12->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (1.0.0)
Requirement already satisfied: markdown>=2.6.8 in /usr/local/lib/python3.10/dist-packages (from tensorboard<2.13,>=2.12->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (3.4.3)
Requirement already satisfied: requests<3,>=2.21.0 in /usr/local/lib/python3.10/dist-packages (from tensorboard<2.13,>=2.12->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (2.27.1)
Requirement already satisfied: tensorboard-data-server<0.8.0,>=0.7.0 in /usr/local/lib/python3.10/dist-packages (from tensorboard<2.13,>=2.12->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (0.7.1)
Requirement already satisfied: werkzeug>=1.0.1 in /usr/local/lib/python3.10/dist-packages (from tensorboard<2.13,>=2.12->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (2.3.6)
Requirement already satisfied: cachetools<6.0,>=2.0.0 in /usr/local/lib/python3.10/dist-packages (from google-auth<3,>=1.6.3->tensorboard<2.13,>=2.12->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (5.3.1)
Requirement already satisfied: pyasn1-modules>=0.2.1 in /usr/local/lib/python3.10/dist-packages (from google-auth<3,>=1.6.3->tensorboard<2.13,>=2.12->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (0.3.0)
Requirement already satisfied: rsa<5,>=3.1.4 in /usr/local/lib/python3.10/dist-packages (from google-auth<3,>=1.6.3->tensorboard<2.13,>=2.12->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (4.9)
Requirement already satisfied: requests-oauthlib>=0.7.0 in /usr/local/lib/python3.10/dist-packages (from google-auth-oauthlib<1.1,>=0.5->tensorboard<2.13,>=2.12->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (1.3.1)
Requirement already satisfied: urllib3<1.27,>=1.21.1 in /usr/local/lib/python3.10/dist-packages (from requests<3,>=2.21.0->tensorboard<2.13,>=2.12->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (1.26.16)
Requirement already satisfied: certifi>=2017.4.17 in /usr/local/lib/python3.10/dist-packages (from requests<3,>=2.21.0->tensorboard<2.13,>=2.12->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (2023.5.7)
Requirement already satisfied: charset-normalizer~=2.0.0 in /usr/local/lib/python3.10/dist-packages (from requests<3,>=2.21.0->tensorboard<2.13,>=2.12->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (2.0.12)
Requirement already satisfied: idna<4,>=2.5 in /usr/local/lib/python3.10/dist-packages (from requests<3,>=2.21.0->tensorboard<2.13,>=2.12->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (3.4)
Requirement already satisfied: MarkupSafe>=2.1.1 in /usr/local/lib/python3.10/dist-packages (from werkzeug>=1.0.1->tensorboard<2.13,>=2.12->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (2.1.3)
Requirement already satisfied: pyasn1<0.6.0,>=0.4.6 in /usr/local/lib/python3.10/dist-packages (from pyasn1-modules>=0.2.1->google-auth<3,>=1.6.3->tensorboard<2.13,>=2.12->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (0.5.0)
Requirement already satisfied: oauthlib>=3.0.0 in /usr/local/lib/python3.10/dist-packages (from requests-oauthlib>=0.7.0->google-auth-oauthlib<1.1,>=0.5->tensorboard<2.13,>=2.12->tensorflow==2.12.0->deepmd-kit[cu11,gpu,ipi]) (3.2.2)
Building wheels for collected packages: python-hostlist
  Building wheel for python-hostlist (setup.py) ... done
  Created wheel for python-hostlist: filename=python_hostlist-1.23.0-py3-none-any.whl size=39720 sha256=e4d1c0abf186c7d70b8915b670bf3d9a1c41ae017d49c3539dc443d97fc35a8f
  Stored in directory: /root/.cache/pip/wheels/5b/26/b1/e7045c42a5e45e08775e184db42f5e455cba62f906caa80ab1
Successfully built python-hostlist
Installing collected packages: python-hostlist, nvidia-cusparse-cu11, nvidia-curand-cu11, nvidia-cufft-cu11, nvidia-cuda-runtime-cu11, nvidia-cuda-nvcc-cu11, nvidia-cublas-cu11, i-PI, dargs, bracex, wcmatch, nvidia-cusolver-cu11, nvidia-cudnn-cu11, deepmd-kit
Successfully installed bracex-2.3.post1 dargs-0.3.5 deepmd-kit-2.2.2 i-PI-2.4.0 nvidia-cublas-cu11-11.11.3.6 nvidia-cuda-nvcc-cu11-11.8.89 nvidia-cuda-runtime-cu11-11.8.89 nvidia-cudnn-cu11-8.9.2.26 nvidia-cufft-cu11-10.9.0.58 nvidia-curand-cu11-10.3.0.86 nvidia-cusolver-cu11-11.4.1.48 nvidia-cusparse-cu11-11.7.5.86 python-hostlist-1.23.0 wcmatch-8.4.1