Merge pull request #61 from conda-forge/v5.0.x

Merge 5.0 to main [ci skip] [cf admin skip] ***NO_CI***
conda-forge · May 27, 2024 · 6092b24 · 6092b24
2 parents 0ca4ef4 + 8764fef
commit 6092b24
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diff --git a/.ci_support/linux_64_mpimpich.yaml b/.ci_support/linux_64_mpimpich.yaml
@@ -11,7 +11,7 @@ cdt_name:
 channel_sources:
 - conda-forge
 channel_targets:
-- conda-forge siesta_rc
+- conda-forge main
 docker_image:
 - quay.io/condaforge/linux-anvil-cos7-x86_64
 fortran_compiler:

diff --git a/.ci_support/linux_64_mpinompi.yaml b/.ci_support/linux_64_mpinompi.yaml
@@ -11,7 +11,7 @@ cdt_name:
 channel_sources:
 - conda-forge
 channel_targets:
-- conda-forge siesta_rc
+- conda-forge main
 docker_image:
 - quay.io/condaforge/linux-anvil-cos7-x86_64
 fortran_compiler:

diff --git a/.ci_support/linux_64_mpiopenmpi.yaml b/.ci_support/linux_64_mpiopenmpi.yaml
@@ -11,7 +11,7 @@ cdt_name:
 channel_sources:
 - conda-forge
 channel_targets:
-- conda-forge siesta_rc
+- conda-forge main
 docker_image:
 - quay.io/condaforge/linux-anvil-cos7-x86_64
 fortran_compiler:

diff --git a/.ci_support/osx_64_mpimpich.yaml b/.ci_support/osx_64_mpimpich.yaml
@@ -11,7 +11,7 @@ c_stdlib_version:
 channel_sources:
 - conda-forge
 channel_targets:
-- conda-forge siesta_rc
+- conda-forge main
 fortran_compiler:
 - gfortran
 fortran_compiler_version:
@@ -24,6 +24,8 @@ liblapack:
 - 3.9 *netlib
 libnetcdf:
 - 4.9.2
+llvm_openmp:
+- '16'
 lua:
 - '5'
 macos_machine:

diff --git a/.ci_support/osx_64_mpinompi.yaml b/.ci_support/osx_64_mpinompi.yaml
@@ -11,7 +11,7 @@ c_stdlib_version:
 channel_sources:
 - conda-forge
 channel_targets:
-- conda-forge siesta_rc
+- conda-forge main
 fortran_compiler:
 - gfortran
 fortran_compiler_version:
@@ -24,6 +24,8 @@ liblapack:
 - 3.9 *netlib
 libnetcdf:
 - 4.9.2
+llvm_openmp:
+- '16'
 lua:
 - '5'
 macos_machine:

diff --git a/.ci_support/osx_64_mpiopenmpi.yaml b/.ci_support/osx_64_mpiopenmpi.yaml
@@ -11,7 +11,7 @@ c_stdlib_version:
 channel_sources:
 - conda-forge
 channel_targets:
-- conda-forge siesta_rc
+- conda-forge main
 fortran_compiler:
 - gfortran
 fortran_compiler_version:
@@ -24,6 +24,8 @@ liblapack:
 - 3.9 *netlib
 libnetcdf:
 - 4.9.2
+llvm_openmp:
+- '16'
 lua:
 - '5'
 macos_machine:

diff --git a/.ci_support/osx_arm64_mpimpich.yaml b/.ci_support/osx_arm64_mpimpich.yaml
@@ -11,7 +11,7 @@ c_stdlib_version:
 channel_sources:
 - conda-forge
 channel_targets:
-- conda-forge siesta_rc
+- conda-forge main
 fortran_compiler:
 - gfortran
 fortran_compiler_version:
@@ -24,6 +24,8 @@ liblapack:
 - 3.9 *netlib
 libnetcdf:
 - 4.9.2
+llvm_openmp:
+- '16'
 lua:
 - '5'
 macos_machine:

diff --git a/.ci_support/osx_arm64_mpinompi.yaml b/.ci_support/osx_arm64_mpinompi.yaml
@@ -11,7 +11,7 @@ c_stdlib_version:
 channel_sources:
 - conda-forge
 channel_targets:
-- conda-forge siesta_rc
+- conda-forge main
 fortran_compiler:
 - gfortran
 fortran_compiler_version:
@@ -24,6 +24,8 @@ liblapack:
 - 3.9 *netlib
 libnetcdf:
 - 4.9.2
+llvm_openmp:
+- '16'
 lua:
 - '5'
 macos_machine:

diff --git a/.ci_support/osx_arm64_mpiopenmpi.yaml b/.ci_support/osx_arm64_mpiopenmpi.yaml
@@ -11,7 +11,7 @@ c_stdlib_version:
 channel_sources:
 - conda-forge
 channel_targets:
-- conda-forge siesta_rc
+- conda-forge main
 fortran_compiler:
 - gfortran
 fortran_compiler_version:
@@ -24,6 +24,8 @@ liblapack:
 - 3.9 *netlib
 libnetcdf:
 - 4.9.2
+llvm_openmp:
+- '16'
 lua:
 - '5'
 macos_machine:

diff --git a/.gitattributes b/.gitattributes
diff --git a/README.md b/README.md
diff --git a/recipe/build.sh b/recipe/build.sh
@@ -39,13 +39,6 @@ if [[ "$CONDA_BUILD_CROSS_COMPILATION" == "1" ]]; then
     "-DWITH_QP_EXITCODE=0"
     "-DWITH_XDP_EXITCODE=0"
 
-    # Avoid SIESTA setting its default fortran flags for release.
-    # In particular, it sets -march=native, which does not work
-    # when cross compiling (or at least for osx_arm64)
-    "-DFortran_FLAGS_RELEASE=-O3"
-    "-DC_FLAGS_RELEASE=-O3"
-    "-DCXX_FLAGS_RELEASE=-O3"
-
     # Force specify the kinds for cross-compilation
     "-DSIESTA_REAL_KINDS='4;8'"
     "-DSIESTA_INTEGER_KINDS='4;8'"
@@ -127,6 +120,13 @@ cmake_opts=(
 
   # Tests should not be runned with MPI (problems with ssh | rsh)
   "-DSIESTA_TESTS_MPI_NUMPROCS=1"
+
+  # Avoid SIESTA setting its default fortran flags for release.
+  # In particular, it sets -march=native, which does not work
+  # when cross compiling (or at least for osx_arm64)
+  "-DFortran_FLAGS_RELEASE=-O3"
+  "-DC_FLAGS_RELEASE=-O3"
+  "-DCXX_FLAGS_RELEASE=-O3"
 
   "-DCMAKE_BUILD_TYPE=Release"
   "-DCMAKE_INSTALL_LIBDIR=lib"

diff --git a/recipe/conda_build_config.yaml b/recipe/conda_build_config.yaml
@@ -2,7 +2,3 @@ mpi:
   - nompi
   - mpich
   - openmpi
-
-channel_targets:
-  # Remove this for proper releases
-  - conda-forge siesta_rc
diff --git a/recipe/meta.yaml b/recipe/meta.yaml
@@ -1,8 +1,8 @@
 {% set name = "siesta" %}
-{% set siesta_version = "5.0.0-beta2" %}
+{% set siesta_version = "5.0.0" %}
 # This changes the X.Y.Z-betaW to X.Y.ZrcW
 {% set version = siesta_version.replace("-beta", "b") %}
-{% set sha256 = "679c28fc5bd6416782cf3a9ad08bdfce85e0aa85703fd8fef7b12213530cceb7" %}
+{% set sha256 = "b7c18e0bbfb4c8707c483fc516953c10ea5489de43a744957a9b0e10fb4ae5af" %}
 
 package:
   name: {{ name }}
@@ -16,7 +16,7 @@ source:
     - patches/mpi_interfaces_crosscomp.patch
 
 # Default build version to be stepped with every new build!
-{% set build = 1 %}
+{% set build = 0 %}
 
 # Define build matrix for MPI vs. non-mpi
 ## ensure mpi is defined (needed for conda-smithy recipe-lint)
@@ -84,7 +84,7 @@ requirements:
     - elpa * {{ mpi_prefix }}_*  # [mpi != 'nompi' and not (osx and arm64)]
 
 about:
-  home: https://gitlab.com/siesta-project
+  home: https://siesta-project.org/siesta/
   license: GPL-3.0-only
   license_family: GPL
   license_file: COPYING
@@ -99,8 +99,8 @@ about:
     that its accuracy and cost can be tuned in a wide range, from quick
     exploratory calculations to highly accurate simulations matching the
     quality of other approaches, such as plane-wave and all-electron methods.
-  doc_url: https://docs.siesta-project.org/projects/siesta/en/latest/
-  dev_url: https://gitlab.com/siesta-project/siesta
+  doc_url: https://docs.siesta-project.org/projects/siesta/
+  dev_url: https://gitlab.com/siesta-project/siesta/
 
 extra:
   recipe-maintainers:

diff --git a/recipe/patches/mpi_interfaces_crosscomp.patch b/recipe/patches/mpi_interfaces_crosscomp.patch
@@ -1,8 +1,8 @@
 diff --git a/CMakeLists.txt b/CMakeLists.txt
-index 335cc12c8..0e008af26 100644
+index f52a73047..2728a1d41 100644
 --- a/CMakeLists.txt
 +++ b/CMakeLists.txt
-@@ -564,6 +564,8 @@ siesta_print_feature_info(
+@@ -549,6 +549,8 @@ siesta_print_feature_info(
      SIESTA_EXECUTABLE_SUFFIX
      SIESTA_SHARED_LIBRARY_SUFFIX
      SIESTA_STATIC_LIBRARY_SUFFIX
@@ -48,10 +48,10 @@ index c5e902f3a..7b3e035d5 100644
  # Empty line
  message(${_mode} "Done with build information")
 diff --git a/INSTALL.md b/INSTALL.md
-index 5f857cc25..352610076 100644
+index 7b1251cc9..e7a276f47 100644
 --- a/INSTALL.md
 +++ b/INSTALL.md
-@@ -515,6 +515,20 @@ profiling options are:
+@@ -489,6 +489,20 @@ profiling options are:
  The EXTRAE library by BSC can be used to generate MPI traces, but its configuration is not
  yet supported by the CMake build system. See the next section.
 
@@ -73,7 +73,7 @@ index 5f857cc25..352610076 100644
 
  Some options are not yet supported directly by the CMake framework, but
 diff --git a/Src/MPI/CMakeLists.txt b/Src/MPI/CMakeLists.txt
-index bb6f806f2..c1d7c12ae 100644
+index f415a52f8..c1d7c12ae 100644
 --- a/Src/MPI/CMakeLists.txt
 +++ b/Src/MPI/CMakeLists.txt
 @@ -4,6 +4,7 @@ add_library(mpi_siesta
@@ -145,7 +145,7 @@ index bb6f806f2..c1d7c12ae 100644
 -  OUTPUT Interfaces.f90 VS.uses V_S.uses
 -  # Dependency targets
 -  DEPENDS mpi_int_explorer mpi_kind_explorer
--  COMMAND sh ${CMAKE_CURRENT_SOURCE_DIR}/generate.sh
+-  COMMAND sh "${CMAKE_CURRENT_SOURCE_DIR}/generate.sh"
 +  OUTPUT Interfaces.f90
 +  DEPENDS mpi_kind_explorer
 +  COMMAND sh "${CMAKE_CURRENT_SOURCE_DIR}/generate_real.sh" ${SIESTA_REAL_KINDS_STR}
@@ -162,14 +162,14 @@ index bb6f806f2..c1d7c12ae 100644
 +  )
 diff --git a/Src/MPI/generate.sh b/Src/MPI/generate.sh
 deleted file mode 100644
-index 3f1c80861..000000000
+index 26c445bb6..000000000
 --- a/Src/MPI/generate.sh
 +++ /dev/null
 @@ -1,58 +0,0 @@
 -#!/bin/sh
 -#
 -### set -x
--dir=$(dirname $0)
+-dir=$(dirname "$0")
 -#
 -echo " ===> Generating module files from templates..."
 -
@@ -226,12 +226,11 @@ index 3f1c80861..000000000
 -done
 diff --git a/Src/MPI/generate_integer.sh b/Src/MPI/generate_integer.sh
 new file mode 100644
-index 000000000..76c7aeebd
+index 000000000..1d10b0640
 --- /dev/null
 +++ b/Src/MPI/generate_integer.sh
-@@ -0,0 +1,30 @@
+@@ -0,0 +1,29 @@
 +#!/bin/sh
-+#
 +### set -x
 +dir=$(dirname "$0")
 +
@@ -262,13 +261,12 @@ index 000000000..76c7aeebd
 +done
 diff --git a/Src/MPI/generate_real.sh b/Src/MPI/generate_real.sh
 new file mode 100644
-index 000000000..22c7f1c7d
+index 000000000..06f5357e1
 --- /dev/null
 +++ b/Src/MPI/generate_real.sh
-@@ -0,0 +1,45 @@
+@@ -0,0 +1,44 @@
 +#!/bin/sh
 +### set -x
-+#
 +dir=$(dirname "$0")
 +
 +echo " ===> Generating real, logical, character module files from templates..."