Merge pull request #49 from njzjz/v3.0.0

v3.0.0

.github/workflows/build.yaml

@@ -12,17 +12,11 @@ jobs:
         include:
           - name: deepmd-kit
             platform: linux-64
-          - name: deepmd-kit
-            cuda: '11.8'
-            platform: linux-64
           - name: deepmd-kit
             cuda: '12.6'
             platform: linux-64
-          #- name: deepmd-kit-gpu
-          #  cuda: '10.2'
-          #  platform: linux-ppc64le
     env:
-      version: "3.0.0rc0"
+      version: "3.0.0"
     steps:
     - name: Delete huge unnecessary tools folder
       run: rm -rf /opt/hostedtoolcache

deepmd-kit/construct.yaml

@@ -13,7 +13,6 @@ version: {{ version }}-{{ variant_version }}
 
 channels:
 - https://conda.anaconda.org/conda-forge
-- https://conda.anaconda.org/conda-forge/label/deepmd-kit_rc
 
 specs:
 - deepmd-kit {{ version }} {{ variant }}*
@@ -27,19 +26,15 @@ specs:
 # cuda aware MPI
 - openmpi
 {% endif %}
-{% if cuda_version == '11.8' %}
-# See https://github.com/deepmodeling/deepmd-kit/issues/3406
-- python<3.11
-- njzjz/noarch::libdevice-hack-for-tensorflow==0.0.0=py_3
-{% endif %}
 - libblas * *mkl
-{% if cuda_version != '11.8' %}
 # jax
 - jax >=0.4.33
 - jaxlib * {{ variant }}*
 - flax >=0.10.0
 - orbax-checkpoint
 - njzjz/linux-64::tensorstore
+{% if cuda_version == '12.6' %}
+- njzjz/linux-64::jaxlib
 {% endif %}
 
 ignore_duplicate_files: True

deepmd-kit/post_install.sh

@@ -3,6 +3,8 @@ Please activate the environment before using the packages:
 
 source /path/to/deepmd-kit/bin/activate /path/to/deepmd-kit
 
+This package enables TensorFlow, PyTorch, and JAX backends.
+
 The following executable files have been installed:
 1. DeePMD-kit CLi: dp -h
 2. LAMMPS: lmp -h