Cleanup 3 [Requirements] (deepchem#4114)

* docker * remove build essentials * build-essential
GreatRSingh · Sep 16, 2024 · b5c951f · b5c951f
1 parent eef62ce
commit b5c951f
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diff --git a/docker/nightly/Dockerfile b/docker/nightly/Dockerfile
@@ -2,7 +2,7 @@ FROM nvidia/cuda:11.8.0-cudnn8-devel-ubuntu22.04
 
 # Install some utilities
 RUN apt-get update && \
-    apt-get install -y -q wget git libxrender1 libsm6 bzip2 cmake build-essential libatlas-base-dev libblas-dev liblapack-dev libhdf5-dev && \
+    apt-get install -y -q wget git libxrender1 libsm6 bzip2 cmake build-essential libblas-dev && \
     rm -rf /var/lib/apt/lists/* /var/cache/apt/archives/*
 
 # Install miniconda

diff --git a/requirements/torch/env_torch.cpu.yml b/requirements/torch/env_torch.cpu.yml
@@ -1,5 +1,4 @@
 dependencies:
-  - pylibxc
   - pip:
     - -f https://download.pytorch.org/whl/cpu/torch_stable.html
     # - -f https://data.dgl.ai/wheels/repo.html
@@ -14,6 +13,7 @@ dependencies:
     - -f https://data.pyg.org/whl/torch-2.2.1+cpu.html
     - torch-cluster
     - git+https://github.com/diffqc/dqclibs.git
+    - git+https://gitlab.com/libxc/libxc.git@6.0.0
     - basis-set-exchange
     - pyscf
     - h5py