diff --git a/.azure-pipelines/azure-pipelines-linux.yml b/.azure-pipelines/azure-pipelines-linux.yml index e9735e5..b394b76 100755 --- a/.azure-pipelines/azure-pipelines-linux.yml +++ b/.azure-pipelines/azure-pipelines-linux.yml @@ -11,19 +11,19 @@ jobs: linux_64_blas_implmklmpinompi: CONFIG: linux_64_blas_implmklmpinompi UPLOAD_PACKAGES: 'True' - DOCKER_IMAGE: quay.io/condaforge/linux-anvil-cos7-x86_64 + DOCKER_IMAGE: quay.io/condaforge/linux-anvil-x86_64:alma9 linux_64_blas_implmklmpiopenmpi: CONFIG: linux_64_blas_implmklmpiopenmpi UPLOAD_PACKAGES: 'True' - DOCKER_IMAGE: quay.io/condaforge/linux-anvil-cos7-x86_64 + DOCKER_IMAGE: quay.io/condaforge/linux-anvil-x86_64:alma9 linux_64_blas_implopenblasmpinompi: CONFIG: linux_64_blas_implopenblasmpinompi UPLOAD_PACKAGES: 'True' - DOCKER_IMAGE: quay.io/condaforge/linux-anvil-cos7-x86_64 + DOCKER_IMAGE: quay.io/condaforge/linux-anvil-x86_64:alma9 linux_64_blas_implopenblasmpiopenmpi: CONFIG: linux_64_blas_implopenblasmpiopenmpi UPLOAD_PACKAGES: 'True' - DOCKER_IMAGE: quay.io/condaforge/linux-anvil-cos7-x86_64 + DOCKER_IMAGE: quay.io/condaforge/linux-anvil-x86_64:alma9 timeoutInMinutes: 360 variables: {} diff --git a/.ci_support/linux_64_blas_implmklmpinompi.yaml b/.ci_support/linux_64_blas_implmklmpinompi.yaml index 564680f..cba98fe 100644 --- a/.ci_support/linux_64_blas_implmklmpinompi.yaml +++ b/.ci_support/linux_64_blas_implmklmpinompi.yaml @@ -3,13 +3,13 @@ blas_impl: c_compiler: - gcc c_compiler_version: -- '12' +- '13' c_stdlib: - sysroot c_stdlib_version: - '2.17' cdt_name: -- cos7 +- conda channel_sources: - conda-forge channel_targets: @@ -17,15 +17,15 @@ channel_targets: cxx_compiler: - gxx cxx_compiler_version: -- '12' +- '13' docker_image: -- quay.io/condaforge/linux-anvil-cos7-x86_64 +- quay.io/condaforge/linux-anvil-x86_64:alma9 fftw: - '3' fortran_compiler: - gfortran fortran_compiler_version: -- '12' +- '13' libxsmm: - '1' mkl_devel: @@ -42,5 +42,3 @@ zip_keys: - - c_compiler_version - cxx_compiler_version - fortran_compiler_version -- - c_stdlib_version - - cdt_name diff --git a/.ci_support/linux_64_blas_implmklmpiopenmpi.yaml b/.ci_support/linux_64_blas_implmklmpiopenmpi.yaml index d7f4aa9..ac0ce4b 100644 --- a/.ci_support/linux_64_blas_implmklmpiopenmpi.yaml +++ b/.ci_support/linux_64_blas_implmklmpiopenmpi.yaml @@ -3,13 +3,13 @@ blas_impl: c_compiler: - gcc c_compiler_version: -- '12' +- '13' c_stdlib: - sysroot c_stdlib_version: - '2.17' cdt_name: -- cos7 +- conda channel_sources: - conda-forge channel_targets: @@ -17,15 +17,15 @@ channel_targets: cxx_compiler: - gxx cxx_compiler_version: -- '12' +- '13' docker_image: -- quay.io/condaforge/linux-anvil-cos7-x86_64 +- quay.io/condaforge/linux-anvil-x86_64:alma9 fftw: - '3' fortran_compiler: - gfortran fortran_compiler_version: -- '12' +- '13' libxsmm: - '1' mkl_devel: @@ -42,5 +42,3 @@ zip_keys: - - c_compiler_version - cxx_compiler_version - fortran_compiler_version -- - c_stdlib_version - - cdt_name diff --git a/.ci_support/linux_64_blas_implopenblasmpinompi.yaml b/.ci_support/linux_64_blas_implopenblasmpinompi.yaml index 30f1d7a..baeb455 100644 --- a/.ci_support/linux_64_blas_implopenblasmpinompi.yaml +++ b/.ci_support/linux_64_blas_implopenblasmpinompi.yaml @@ -3,13 +3,13 @@ blas_impl: c_compiler: - gcc c_compiler_version: -- '12' +- '13' c_stdlib: - sysroot c_stdlib_version: - '2.17' cdt_name: -- cos7 +- conda channel_sources: - conda-forge channel_targets: @@ -17,15 +17,15 @@ channel_targets: cxx_compiler: - gxx cxx_compiler_version: -- '12' +- '13' docker_image: -- quay.io/condaforge/linux-anvil-cos7-x86_64 +- quay.io/condaforge/linux-anvil-x86_64:alma9 fftw: - '3' fortran_compiler: - gfortran fortran_compiler_version: -- '12' +- '13' libxsmm: - '1' mkl_devel: @@ -42,5 +42,3 @@ zip_keys: - - c_compiler_version - cxx_compiler_version - fortran_compiler_version -- - c_stdlib_version - - cdt_name diff --git a/.ci_support/linux_64_blas_implopenblasmpiopenmpi.yaml b/.ci_support/linux_64_blas_implopenblasmpiopenmpi.yaml index 4614ea5..c9ac361 100644 --- a/.ci_support/linux_64_blas_implopenblasmpiopenmpi.yaml +++ b/.ci_support/linux_64_blas_implopenblasmpiopenmpi.yaml @@ -3,13 +3,13 @@ blas_impl: c_compiler: - gcc c_compiler_version: -- '12' +- '13' c_stdlib: - sysroot c_stdlib_version: - '2.17' cdt_name: -- cos7 +- conda channel_sources: - conda-forge channel_targets: @@ -17,15 +17,15 @@ channel_targets: cxx_compiler: - gxx cxx_compiler_version: -- '12' +- '13' docker_image: -- quay.io/condaforge/linux-anvil-cos7-x86_64 +- quay.io/condaforge/linux-anvil-x86_64:alma9 fftw: - '3' fortran_compiler: - gfortran fortran_compiler_version: -- '12' +- '13' libxsmm: - '1' mkl_devel: @@ -42,5 +42,3 @@ zip_keys: - - c_compiler_version - cxx_compiler_version - fortran_compiler_version -- - c_stdlib_version - - cdt_name diff --git a/.scripts/build_steps.sh b/.scripts/build_steps.sh index 6c805a9..f8051ab 100755 --- a/.scripts/build_steps.sh +++ b/.scripts/build_steps.sh @@ -31,18 +31,20 @@ pkgs_dirs: solver: libmamba CONDARC +mv /opt/conda/conda-meta/history /opt/conda/conda-meta/history.$(date +%Y-%m-%d-%H-%M-%S) +echo > /opt/conda/conda-meta/history +micromamba install --root-prefix ~/.conda --prefix /opt/conda \ + --yes --override-channels --channel conda-forge --strict-channel-priority \ + pip python=3.12 conda-build conda-forge-ci-setup=4 "conda-build>=24.1" export CONDA_LIBMAMBA_SOLVER_NO_CHANNELS_FROM_INSTALLED=1 -mamba install --update-specs --yes --quiet --channel conda-forge --strict-channel-priority \ - pip mamba conda-build conda-forge-ci-setup=4 "conda-build>=24.1" -mamba update --update-specs --yes --quiet --channel conda-forge --strict-channel-priority \ - pip mamba conda-build conda-forge-ci-setup=4 "conda-build>=24.1" - # set up the condarc setup_conda_rc "${FEEDSTOCK_ROOT}" "${RECIPE_ROOT}" "${CONFIG_FILE}" source run_conda_forge_build_setup + + # make the build number clobber make_build_number "${FEEDSTOCK_ROOT}" "${RECIPE_ROOT}" "${CONFIG_FILE}" @@ -71,8 +73,8 @@ else --extra-meta flow_run_id="${flow_run_id:-}" remote_url="${remote_url:-}" sha="${sha:-}" ( startgroup "Inspecting artifacts" ) 2> /dev/null - # inspect_artifacts was only added in conda-forge-ci-setup 4.6.0 - command -v inspect_artifacts >/dev/null 2>&1 && inspect_artifacts || echo "inspect_artifacts needs conda-forge-ci-setup >=4.6.0" + # inspect_artifacts was only added in conda-forge-ci-setup 4.9.4 + command -v inspect_artifacts >/dev/null 2>&1 && inspect_artifacts --recipe-dir "${RECIPE_ROOT}" -m "${CONFIG_FILE}" || echo "inspect_artifacts needs conda-forge-ci-setup >=4.9.4" ( endgroup "Inspecting artifacts" ) 2> /dev/null ( startgroup "Validating outputs" ) 2> /dev/null diff --git a/azure-pipelines.yml b/azure-pipelines.yml index ad85a2c..d309e84 100644 --- a/azure-pipelines.yml +++ b/azure-pipelines.yml @@ -2,5 +2,30 @@ # update the conda-forge.yml and/or the recipe/meta.yaml. # -*- mode: yaml -*- -jobs: - - template: ./.azure-pipelines/azure-pipelines-linux.yml \ No newline at end of file +stages: +- stage: Check + jobs: + - job: Skip + pool: + vmImage: 'ubuntu-22.04' + variables: + DECODE_PERCENTS: 'false' + RET: 'true' + steps: + - checkout: self + fetchDepth: '2' + - bash: | + git_log=`git log --max-count=1 --skip=1 --pretty=format:"%B" | tr "\n" " "` + echo "##vso[task.setvariable variable=log]$git_log" + displayName: Obtain commit message + - bash: echo "##vso[task.setvariable variable=RET]false" + condition: and(eq(variables['Build.Reason'], 'PullRequest'), or(contains(variables.log, '[skip azp]'), contains(variables.log, '[azp skip]'), contains(variables.log, '[skip ci]'), contains(variables.log, '[ci skip]'))) + displayName: Skip build? + - bash: echo "##vso[task.setvariable variable=start_main;isOutput=true]$RET" + name: result + displayName: Export result +- stage: Build + condition: and(succeeded(), eq(dependencies.Check.outputs['Skip.result.start_main'], 'true')) + dependsOn: Check + jobs: + - template: ./.azure-pipelines/azure-pipelines-linux.yml \ No newline at end of file diff --git a/build-locally.py b/build-locally.py index d78427b..c4a56c6 100755 --- a/build-locally.py +++ b/build-locally.py @@ -1,8 +1,11 @@ -#!/usr/bin/env python3 +#!/bin/sh +"""exec" "python3" "$0" "$@" #""" # fmt: off # fmt: on # # This file has been generated by conda-smithy in order to build the recipe # locally. # +# The line above this comment is a bash / sh / zsh guard +# to stop people from running it with the wrong interpreter import glob import os import platform @@ -23,6 +26,13 @@ def setup_environment(ns): os.path.dirname(__file__), "miniforge3" ) + # The default cache location might not be writable using docker on macOS. + if ns.config.startswith("linux") and platform.system() == "Darwin": + os.environ["CONDA_FORGE_DOCKER_RUN_ARGS"] = ( + os.environ.get("CONDA_FORGE_DOCKER_RUN_ARGS", "") + + " -e RATTLER_CACHE_DIR=/tmp/rattler_cache" + ) + def run_docker_build(ns): script = ".scripts/run_docker_build.sh" diff --git a/recipe/meta.yaml b/recipe/meta.yaml index 70fccf4..d15ee58 100644 --- a/recipe/meta.yaml +++ b/recipe/meta.yaml @@ -1,5 +1,5 @@ {% set name = "cp2k" %} -{% set version = "2024.2" %} +{% set version = "2025.1" %} # Define build matrix for MPI vs. non-mpi # ensure mpi is defined (needed for conda-smithy recipe-lint) @@ -16,8 +16,8 @@ package: version: {{ version }} source: - - url: https://github.com/{{ name }}/{{ name }}/releases/download/v{{ version }}/{{ name }}-{{ version }}.tar.bz2 - sha256: cc3e56c971dee9e89b705a1103765aba57bf41ad39a11c89d3de04c8b8cdf473 + - url: https://github.com/{{ name }}/{{ name }}/archive/v{{ version }}.tar.gz + sha256: 9b58062b9aed51de06cb1248f5dbeab2741962f03eb72c4025b9d0533af1805e patches: - macosxtest.patch # [osx] - url: https://github.com/cp2k/dbcsr/releases/download/v2.6.0/dbcsr-2.6.0.tar.gz