rdkit v2018.09.2

.appveyor.yml

@@ -1,6 +1,7 @@
 # This file was automatically generated by conda-smithy. To update a component of this
 # file, make changes to conda-forge.yml and/or recipe/meta.yaml, and run
 # "conda smithy rerender".
+# -*- mode: yaml -*-
 
 environment:
 
@@ -24,8 +25,8 @@ platform:
 install:
     # If there is a newer build queued for the same PR, cancel this one.
     - cmd: |
-        powershell -Command "(New-Object Net.WebClient).DownloadFile('https://raw.githubusercontent.com/conda-forge/conda-forge-ci-setup-feedstock/branch2.0/recipe/conda_forge_ci_setup/ff_ci_pr_build.py', 'ff_ci_pr_build.py')"
-        ff_ci_pr_build -v --ci "appveyor" "%APPVEYOR_ACCOUNT_NAME%/%APPVEYOR_PROJECT_SLUG%" "%APPVEYOR_BUILD_NUMBER%" "%APPVEYOR_PULL_REQUEST_NUMBER%"
+        powershell -Command "(New-Object Net.WebClient).DownloadFile('https://raw.githubusercontent.com/conda-forge/conda-forge-ci-setup-feedstock/master/recipe/conda_forge_ci_setup/ff_ci_pr_build.py', 'ff_ci_pr_build.py')"
+        "%CONDA_INSTALL_LOCN%\python.exe" ff_ci_pr_build.py -v --ci "appveyor" "%APPVEYOR_ACCOUNT_NAME%/%APPVEYOR_PROJECT_SLUG%" "%APPVEYOR_BUILD_NUMBER%" "%APPVEYOR_PULL_REQUEST_NUMBER%"
         del ff_ci_pr_build.py
 
     # Cygwin's git breaks conda-build. (See https://github.com/conda-forge/conda-smithy-feedstock/pull/2.)
@@ -38,14 +39,15 @@ install:
     - cmd: set PYTHONUNBUFFERED=1
 
     # Configure the VM.
-    - cmd: conda.exe install -n root -c conda-forge --quiet --yes conda-forge-ci-setup=2
+    # Tell conda we want an updated version of conda-forge-ci-setup and conda-build
+    - cmd: conda.exe install -n root -c conda-forge --quiet --yes conda-forge-ci-setup=2 conda-build
     - cmd: setup_conda_rc .\ .\recipe .\.ci_support\%CONFIG%.yaml
     - cmd: run_conda_forge_build_setup
 
 # Skip .NET project specific build phase.
 build: off
 
 test_script:
-    - conda.exe build recipe -m .ci_support\%CONFIG%.yaml --quiet
+    - conda.exe build recipe -m .ci_support\%CONFIG%.yaml
 deploy_script:
     - cmd: upload_package .\ .\recipe .ci_support\%CONFIG%.yaml

.azure-pipelines/azure-pipelines-linux.yml

@@ -1,28 +1,39 @@
+# This file was generated automatically from conda-smithy. To update this configuration,
+# update the conda-forge.yml and/or the recipe/meta.yaml.
+# -*- mode: yaml -*-
+
 jobs:
-- job: linux_64
+- job: linux
   pool:
     vmImage: ubuntu-16.04
   timeoutInMinutes: 240
   strategy:
     maxParallel: 8
     matrix:
-      linux_cxx_compilergxxpython2.7:
-        CONFIG: linux_cxx_compilergxxpython2.7
-      linux_cxx_compilergxxpython3.6:
-        CONFIG: linux_cxx_compilergxxpython3.6
-      linux_cxx_compilergxxpython3.7:
-        CONFIG: linux_cxx_compilergxxpython3.7
-      linux_cxx_compilertoolchain_cxxpython2.7:
-        CONFIG: linux_cxx_compilertoolchain_cxxpython2.7
-      linux_cxx_compilertoolchain_cxxpython3.6:
-        CONFIG: linux_cxx_compilertoolchain_cxxpython3.6
-      linux_cxx_compilertoolchain_cxxpython3.7:
-        CONFIG: linux_cxx_compilertoolchain_cxxpython3.7
+      linux_python2.7:
+        CONFIG: linux_python2.7
+        UPLOAD_PACKAGES: False
+      linux_python3.6:
+        CONFIG: linux_python3.6
+        UPLOAD_PACKAGES: False
+      linux_python3.7:
+        CONFIG: linux_python3.7
+        UPLOAD_PACKAGES: False
   steps:
   - script: |
       sudo pip install --upgrade pip
       sudo pip install setuptools shyaml
     displayName: Install dependencies
 
+  # configure qemu binfmt-misc running.  This allows us to run docker containers 
+  # embedded qemu-static
+  - script: |
+      docker run --rm --privileged multiarch/qemu-user-static:register
+      ls /proc/sys/fs/binfmt_misc/
+    condition: not(startsWith(variables['CONFIG'], 'linux_64'))
+    displayName: Configure binfmt_misc
+
   - script: .azure-pipelines/run_docker_build.sh
-    displayName: Run docker build
+    displayName: Run docker build
+    env:
+      BINSTAR_TOKEN: $(BINSTAR_TOKEN)

.azure-pipelines/azure-pipelines-osx.yml

@@ -1,23 +1,24 @@
+# This file was generated automatically from conda-smithy. To update this configuration,
+# update the conda-forge.yml and/or the recipe/meta.yaml.
+# -*- mode: yaml -*-
+
 jobs:
-- job: osx_64
+- job: osx
   pool:
     vmImage: macOS-10.13
   timeoutInMinutes: 240
   strategy:
     maxParallel: 8
     matrix:
-      osx_cxx_compilerclangxxpython2.7:
-        CONFIG: osx_cxx_compilerclangxxpython2.7
-      osx_cxx_compilerclangxxpython3.6:
-        CONFIG: osx_cxx_compilerclangxxpython3.6
-      osx_cxx_compilerclangxxpython3.7:
-        CONFIG: osx_cxx_compilerclangxxpython3.7
-      osx_cxx_compilertoolchain_cxxpython2.7:
-        CONFIG: osx_cxx_compilertoolchain_cxxpython2.7
-      osx_cxx_compilertoolchain_cxxpython3.6:
-        CONFIG: osx_cxx_compilertoolchain_cxxpython3.6
-      osx_cxx_compilertoolchain_cxxpython3.7:
-        CONFIG: osx_cxx_compilertoolchain_cxxpython3.7
+      osx_python2.7:
+        CONFIG: osx_python2.7
+        UPLOAD_PACKAGES: False
+      osx_python3.6:
+        CONFIG: osx_python3.6
+        UPLOAD_PACKAGES: False
+      osx_python3.7:
+        CONFIG: osx_python3.7
+        UPLOAD_PACKAGES: False
 
   steps:
   # TODO: Fast finish on azure pipelines?
@@ -46,7 +47,7 @@ jobs:
   - script: |
       export PATH=$(Build.StagingDirectory)/miniconda/bin:$PATH
       set -x -e
-      conda install -n base -c conda-forge --quiet --yes conda-forge-ci-setup=2
+      conda install -n base -c conda-forge --quiet --yes conda-forge-ci-setup=2 conda-build
     displayName: 'Add conda-forge-ci-setup=2'
 
   - script: |
@@ -81,4 +82,11 @@ jobs:
       conda build ./recipe -m ./.ci_support/${CONFIG}.yaml --clobber-file ./.ci_support/clobber_${CONFIG}.yaml
     displayName: Build recipe
 
-
+  - script: |
+      export PATH=$(Build.StagingDirectory)/miniconda/bin:$PATH
+      set -x -e
+      upload_package ./ ./recipe ./.ci_support/${CONFIG}.yaml
+    displayName: Upload recipe
+    env:
+      BINSTAR_TOKEN: $(BINSTAR_TOKEN)
+    condition: not(eq(variables['UPLOAD_PACKAGES'], 'False'))

.azure-pipelines/azure-pipelines-win.yml

@@ -1,5 +1,9 @@
+# This file was generated automatically from conda-smithy. To update this configuration,
+# update the conda-forge.yml and/or the recipe/meta.yaml.
+# -*- mode: yaml -*-
+
 jobs:
-- job: win_64
+- job: win
   pool:
     vmImage: vs2017-win2016
   timeoutInMinutes: 240
@@ -9,9 +13,11 @@ jobs:
       win_cxx_compilervs2015python3.6:
         CONFIG: win_cxx_compilervs2015python3.6
         CONDA_BLD_PATH: D:\\bld\\
+        UPLOAD_PACKAGES: False
       win_cxx_compilervs2015python3.7:
         CONFIG: win_cxx_compilervs2015python3.7
         CONDA_BLD_PATH: D:\\bld\\
+        UPLOAD_PACKAGES: False
   steps:
     # TODO: Fast finish on azure pipelines?
     - script: |
@@ -27,7 +33,6 @@ jobs:
     # - script: rmdir C:\cygwin /s /q
     #   continueOnError: true
 
-
     - powershell: |
         Set-PSDebug -Trace 1
 
@@ -68,21 +73,33 @@ jobs:
     # Configure the VM.
     - script: |
         run_conda_forge_build_setup
+
       displayName: conda-forge build setup
-    run_conda_forge_build_setup
+
+
+    - script: |
+        rmdir C:\strawberry /s /q
+      continueOnError: true
+      displayName: remove strawberryperl
 
     # Special cased version setting some more things!
     - script: |
-        conda.exe build recipe -m .ci_support\%CONFIG%.yaml --quiet
+        conda.exe build recipe -m .ci_support\%CONFIG%.yaml
       displayName: Build recipe (vs2008)
-      env: {
-        VS90COMNTOOLS: "C:\\Program Files (x86)\\Common Files\\Microsoft\\Visual C++ for Python\\9.0\\VC\\bin",
-      }
+      env:
+        VS90COMNTOOLS: "C:\\Program Files (x86)\\Common Files\\Microsoft\\Visual C++ for Python\\9.0\\VC\\bin"
+        PYTHONUNBUFFERED: 1
       condition: contains(variables['CONFIG'], 'vs2008')
 
     - script: |
-        conda.exe build recipe -m .ci_support\%CONFIG%.yaml --quiet
+        conda.exe build recipe -m .ci_support\%CONFIG%.yaml
       displayName: Build recipe
+      env:
+        PYTHONUNBUFFERED: 1
       condition: not(contains(variables['CONFIG'], 'vs2008'))
 
-
+    - script: |
+        upload_package .\ .\recipe .ci_support\%CONFIG%.yaml
+      env:
+        BINSTAR_TOKEN: $(BINSTAR_TOKEN)
+      condition: not(eq(variables['UPLOAD_PACKAGES'], 'False'))

.azure-pipelines/build_steps.sh

@@ -24,15 +24,15 @@ conda install --yes --quiet conda-forge-ci-setup=2 conda-build -c conda-forge
 # set up the condarc
 setup_conda_rc "${FEEDSTOCK_ROOT}" "${RECIPE_ROOT}" "${CONFIG_FILE}"
 
-# A lock sometimes occurs with incomplete builds. The lock file is stored in build_artifacts.
-conda clean --lock
-
-run_conda_forge_build_setup# make the build number clobber
+run_conda_forge_build_setup
+# make the build number clobber
 make_build_number "${FEEDSTOCK_ROOT}" "${RECIPE_ROOT}" "${CONFIG_FILE}"
 
 conda build "${RECIPE_ROOT}" -m "${CI_SUPPORT}/${CONFIG}.yaml" \
     --clobber-file "${CI_SUPPORT}/clobber_${CONFIG}.yaml"
 
-
+if [[ "${UPLOAD_PACKAGES}" != "False" ]]; then
+    upload_package "${FEEDSTOCK_ROOT}" "${RECIPE_ROOT}" "${CONFIG_FILE}"
+fi
 
 touch "/home/conda/feedstock_root/build_artifacts/conda-forge-build-done-${CONFIG}"

.azure-pipelines/run_docker_build.sh

@@ -33,21 +33,22 @@ if [ -z "$CONFIG" ]; then
 fi
 
 pip install shyaml
-DOCKER_IMAGE=$(cat "${FEEDSTOCK_ROOT}/.ci_support/${CONFIG}.yaml" | shyaml get-value docker_image.0 condaforge/linux-anvil )
+DOCKER_IMAGE=$(cat "${FEEDSTOCK_ROOT}/.ci_support/${CONFIG}.yaml" | shyaml get-value docker_image.0 condaforge/linux-anvil-comp7 )
 
 mkdir -p "$ARTIFACTS"
 DONE_CANARY="$ARTIFACTS/conda-forge-build-done-${CONFIG}"
 rm -f "$DONE_CANARY"
 # Not all providers run with a real tty.  Disable using one
 DOCKER_RUN_ARGS=" "
 
-
+export UPLOAD_PACKAGES="${UPLOAD_PACKAGES:-True}"
 docker run ${DOCKER_RUN_ARGS} \
            -v "${RECIPE_ROOT}":/home/conda/recipe_root:ro,z \
            -v "${FEEDSTOCK_ROOT}":/home/conda/feedstock_root:rw,z \
            -e CONFIG \
            -e BINSTAR_TOKEN \
            -e HOST_USER_ID \
+           -e UPLOAD_PACKAGES \
            $DOCKER_IMAGE \
            bash \
            /home/conda/feedstock_root/${PROVIDER_DIR}/build_steps.sh