fix torch install on CPU (#112)

* fix torch install on CPU
* debug toch install
* fix unbound variable
* debug torch/paddle install
* debug paddle install
* fix paddle resolve

.github/workflows/build-docker.yml

@@ -11,7 +11,10 @@ on:
 
   workflow_dispatch:  # Allows you to run this workflow manually from the Actions tab
 
-
+concurrency:
+  group: ${{ github.workflow }}-${{ github.event.pull_request.number || github.ref }}
+  cancel-in-progress: true
+
 env:
   BUILDKIT_PROGRESS: "plain"  # Full logs for CI build.
   REGISTRY_URL: "docker.io"  # docker.io or other target registry URL: where to push images to.
@@ -77,7 +80,7 @@ jobs:
     runs-on: ubuntu-latest
     steps:
       - uses: actions/checkout@v4
-      - run: source ./tool.sh && build_image py-chem latest docker_core/Dockerfile --build-arg "ARG_PROFILE_PYTHON=datascience,mkl,chem" && push_image
+      - run: source ./tool.sh && build_image py-chem latest docker_core/Dockerfile --build-arg "ARG_PROFILE_PYTHON=datascience,mkl,chem,torch" && push_image
 
   qpod_py-std:
     name: 'py-std'

docker_core/Dockerfile

@@ -65,6 +65,10 @@ RUN set -eux \
       && ( which java  && echo "py4j  % Install py4j if Java exists" >> /opt/utils/install_list_PY_datascience.pip || echo "Skip py4j install" ) \
     ) || echo "Skip Python datascience packages install" ) \
  # -----------------------------
+ && export CUDA_VER=$(echo ${CUDA_VERSION:-"999"} | cut -c1-4 | sed 's/\.//' ) \
+ && export IDX=$( [ -x "$(command -v nvcc)" ] && echo "cu${CUDA_VER:-117}" || echo "cpu" ) \
+ && echo "Detected CUDA version=${CUDA_VER} and IDX=${IDX}" \
+ # -----------------------------
  && echo "Handle tensorflow installation 1.x/2.x, cpu/gpu: https://www.tensorflow.org/install/source#gpu" \
  && ( $(grep -q "tf" <<< "${ARG_PROFILE_PYTHON}") && ( \
          V=$($(grep -q "tf1" <<< "${ARG_PROFILE_PYTHON}") && echo "1" || echo "2" ) \
@@ -74,29 +78,25 @@ RUN set -eux \
  # -----------------------------
  && echo "Handle pytorch installation 1.x only, cpu/gpu: https://pytorch.org/get-started/locally/" \
  && ( $(grep -q "torch" <<< "${ARG_PROFILE_PYTHON}") && ( \
-         CUDA_VER=$(echo "${CUDA_VERSION:0:4}" | sed 's/\.//' ) \
-      && echo "If CUDA version < 11.7, install pytorch 1.x, else install pytorch 2.x; if cuda doesn't exist, install pytorch 2.x" \
+         echo "If CUDA version < 11.7, install pytorch 1.x, else install pytorch 2.x; if cuda doesn't exist, install pytorch 2.x" \
       && export CUDA_VER_TORCH="117" && V=$([[ "${CUDA_VER:-999}" -lt "${CUDA_VER_TORCH}" ]] && echo "torch<2" || echo "torch") \
-      && IDX=$( [ -x "$(command -v nvcc)" ] && echo "cu${CUDA_VER:-117}" || echo "cpu" ) \
-      && export PIP_FIND_LINKS="https://download.pytorch.org/whl/${IDX}/torch_stable.html ${PIP_FIND_LINKS:-}" \
-      && echo "${V}" > /opt/utils/install_list_PY_torch.pip \
+      && pip install --no-cache-dir --root-user-action=ignore -U --pre "${V}" torchvision torchaudio --index-url "https://download.pytorch.org/whl/${IDX}" \
     ) || echo "Skipping pytorch install" ) \
  # -----------------------------
  && echo "Handle paddle installation, cpu/gpu: https://www.paddlepaddle.org.cn/" \
- && if $(grep -q "paddle" <<< "${ARG_PROFILE_PYTHON}") ; then \
-         URL_PYPI_PADDLE="https://www.paddlepaddle.org.cn/whl/linux/mkl/avx/stable.html" \
-      && export PIP_FIND_LINKS="${URL_PYPI_PADDLE} ${PIP_FIND_LINKS:-}" \
-      && CUDA_VER=$(echo "${CUDA_VERSION:0:4}" | sed 's/\.//' ) \
+ && ( $(grep -q "paddle" <<< "${ARG_PROFILE_PYTHON}") && ( \
+         URL_PYPI_PADDLE="https://www.paddlepaddle.org.cn/packages/stable/${IDX}/" \
       && PADDLE=$( [ -x "$(command -v nvcc)" ] && echo "paddlepaddle-gpu" || echo "paddlepaddle") \
-      && PADDLE_VER=$(pip index versions ${PADDLE} -f ${URL_PYPI_PADDLE} | grep 'Available' | cut -d ":" -f 2 | tr ', ' '\n' | grep ${CUDA_VER:-'.'} | head -n 1) \
-      && V=$(echo ${PADDLE}==${PADDLE_VER}) && echo "to install paddle: ${V}" \
-      && echo "${V}" > /opt/utils/install_list_PY_paddle.pip ; \
-    else \
-         echo "Skip paddle install" ; \
-    fi \
+ #    && PADDLE_VER=$(pip index versions ${PADDLE} -f ${URL_PYPI_PADDLE} | grep 'Available' | cut -d ":" -f 2 | tr ', ' '\n' | grep ${CUDA_VER:-'.'} | head -n 1) \
+ #    && V=$(echo ${PADDLE}==${PADDLE_VER}) && echo "to install paddle: ${V}" \
+      && pip install --no-cache-dir --root-user-action=ignore -U --pre --index-url ${URL_PYPI_PADDLE} "${PADDLE}" \
+    ) || echo "Skip paddle install" ) \
  # -----------------------------
- && echo "PIP_FIND_LINKS=${PIP_FIND_LINKS:-default}" \
- && for profile in $(echo $ARG_PROFILE_PYTHON | tr "," "\n") ; do ( echo "Pip install for ${profile}" ; install_pip "/opt/utils/install_list_PY_${profile}.pip" ; ) ; done \
+ # && [ "${PIP_FIND_LINKS+set}" != "set" ] && echo "PIP_FIND_LINKS is not set!" || echo "PIP_FIND_LINKS is set to: ${PIP_FIND_LINKS}" \
+ && for profile in $(echo $ARG_PROFILE_PYTHON | tr "," "\n") ; do ( \
+      [ -f "/opt/utils/install_list_PY_${profile}.apt" ] && install_apt "/opt/utils/install_list_PY_${profile}.apt" || echo "apt install skipped for ${profile}" ; \
+      [ -f "/opt/utils/install_list_PY_${profile}.pip" ] && install_pip "/opt/utils/install_list_PY_${profile}.pip" || echo "pip install skipped for ${profile}" ; \
+    ) ; done \
  # -----------------------------
  && if echo "${ARG_PROFILE_GO}" | grep -q "base" ; then \
        echo "Installing GO: ${ARG_PROFILE_GO}" && setup_GO ; \