From 6b6ef3cc2a2c28e60c8780b85bbe06a8bedcd8a7 Mon Sep 17 00:00:00 2001 From: Martin Tzvetanov Grigorov Date: Thu, 9 Jan 2025 14:03:22 +0200 Subject: [PATCH 01/16] Add a recipe for elk (https://sourceforge.net/projects/elk/) An all-electron full-potential linearised augmented-planewave (FP-LAPW) code. Designed to be as developer friendly as possible so that new developments in the field of density functional theory (DFT) can be added quickly and reliably. Signed-off-by: Martin Tzvetanov Grigorov --- recipes/elk/build.sh | 28 +++++++++++++++++++++++++++ recipes/elk/meta.yaml | 44 +++++++++++++++++++++++++++++++++++++++++++ 2 files changed, 72 insertions(+) create mode 100644 recipes/elk/build.sh create mode 100644 recipes/elk/meta.yaml diff --git a/recipes/elk/build.sh b/recipes/elk/build.sh new file mode 100644 index 0000000000000..ba7aae7cb8a6a --- /dev/null +++ b/recipes/elk/build.sh @@ -0,0 +1,28 @@ +#!/usr/bin/env bash + +set -xe + +F90_OPTS="-O3 -ffast-math -funroll-loops -fopenmp -fallow-argument-mismatch" +F77_OPTS=$F90_OPTS +LIB_LPK="lapack.a blas.a" +LIB_FFT="fftlib.a" + +echo > make.inc +echo "MAKE = make" >> make.inc +echo "F90 = $F90" >> make.inc +echo "F90_OPTS = $F90_OPTS" >> make.inc +echo "F77 = $F77" >> make.inc +echo "F77_OPTS = $F77_OPTS" >> make.inc +echo "AR = $AR" >> make.inc +echo "LIB_SYS = " >> make.inc +echo "# LAPACK and BLAS libraries" >> make.inc +echo "LIB_LPK = $LIB_LPK" >> make.inc +echo "LIB_FFT = $LIB_FFT" >> make.inc +echo "SRC_OMP = " >> make.inc +cat make.def >> make.inc + +make all + +install -m 0755 src/elk ${PREFIX}/bin/ +install -m 0755 src/eos/eos ${PREFIX}/bin/ +install -m 0755 src/spacegroup/spacegroup ${PREFIX}/bin/ diff --git a/recipes/elk/meta.yaml b/recipes/elk/meta.yaml new file mode 100644 index 0000000000000..df300e45dcfd6 --- /dev/null +++ b/recipes/elk/meta.yaml @@ -0,0 +1,44 @@ +{% set name = "elk" %} +{% set version = "8.4.21" %} + +package: + name: {{ name }} + version: {{ version }} + +source: + url: https://sourceforge.net/projects/elk/files/elk-{{ version }}.tgz + sha256: 4e04f87a3bf9e16c3839b4b16a222b4ef92d11a18b0b472fb196c23d39bdb4df + +build: + skip: True # [win] + number: 0 + run_exports: + - {{ pin_subpackage(name, max_pin='x') }} + +requirements: + build: + - make + - {{ stdlib('c') }} + - {{ compiler('c') }} + - {{ compiler('fortran') }} + host: + - perl + - libgomp # [linux] + - llvm-openmp # [osx] + run: + +test: + commands: + - elk --help + +about: + home: https://sourceforge.net/projects/elk/ + license: GPL-3.0-or-later + license_family: GPL3 + license_file: COPYING + summary: An all-electron full-potential linearised augmented-planewave (FP-LAPW) code + dev_url: https://sourceforge.net/projects/elk/ + +extra: + recipe-maintainers: + - martin-g From ce16be1dcbd0c03d9f8f5a4a8a130fb139c1a62a Mon Sep 17 00:00:00 2001 From: Martin Tzvetanov Grigorov Date: Thu, 9 Jan 2025 14:56:16 +0200 Subject: [PATCH 02/16] Try with dynamic linking Signed-off-by: Martin Tzvetanov Grigorov --- recipes/elk/build.sh | 4 ++-- recipes/elk/meta.yaml | 3 +++ 2 files changed, 5 insertions(+), 2 deletions(-) diff --git a/recipes/elk/build.sh b/recipes/elk/build.sh index ba7aae7cb8a6a..a085b748141dc 100644 --- a/recipes/elk/build.sh +++ b/recipes/elk/build.sh @@ -4,8 +4,8 @@ set -xe F90_OPTS="-O3 -ffast-math -funroll-loops -fopenmp -fallow-argument-mismatch" F77_OPTS=$F90_OPTS -LIB_LPK="lapack.a blas.a" -LIB_FFT="fftlib.a" +LIB_LPK="liblapack.so libopenblas.so -L${PREFIX}/lib" +LIB_FFT="libfftw3.so -L${PREFIX}/lib" echo > make.inc echo "MAKE = make" >> make.inc diff --git a/recipes/elk/meta.yaml b/recipes/elk/meta.yaml index df300e45dcfd6..1eb2abde96044 100644 --- a/recipes/elk/meta.yaml +++ b/recipes/elk/meta.yaml @@ -25,6 +25,9 @@ requirements: - perl - libgomp # [linux] - llvm-openmp # [osx] + - lapack + - openblas + - fftw run: test: From 496b458b5a00c2f2cb3b9e20a47a10ed97c9205b Mon Sep 17 00:00:00 2001 From: Martin Tzvetanov Grigorov Date: Thu, 9 Jan 2025 16:16:23 +0200 Subject: [PATCH 03/16] Use dynamic linking for lapack and blas Signed-off-by: Martin Tzvetanov Grigorov --- recipes/elk/build.sh | 4 ++-- recipes/elk/meta.yaml | 1 - 2 files changed, 2 insertions(+), 3 deletions(-) diff --git a/recipes/elk/build.sh b/recipes/elk/build.sh index a085b748141dc..a8f7c7ddd635b 100644 --- a/recipes/elk/build.sh +++ b/recipes/elk/build.sh @@ -4,8 +4,8 @@ set -xe F90_OPTS="-O3 -ffast-math -funroll-loops -fopenmp -fallow-argument-mismatch" F77_OPTS=$F90_OPTS -LIB_LPK="liblapack.so libopenblas.so -L${PREFIX}/lib" -LIB_FFT="libfftw3.so -L${PREFIX}/lib" +LIB_LPK="-L${PREFIX}/lib -llapack -lopenblas -lgfortran" +LIB_FFT="fftlib.a" echo > make.inc echo "MAKE = make" >> make.inc diff --git a/recipes/elk/meta.yaml b/recipes/elk/meta.yaml index 1eb2abde96044..2c25bd8db43b2 100644 --- a/recipes/elk/meta.yaml +++ b/recipes/elk/meta.yaml @@ -27,7 +27,6 @@ requirements: - llvm-openmp # [osx] - lapack - openblas - - fftw run: test: From 0e6a3c9abc7f4180c80c3c4e450c40a629d463d3 Mon Sep 17 00:00:00 2001 From: Martin Tzvetanov Grigorov Date: Thu, 9 Jan 2025 16:48:21 +0200 Subject: [PATCH 04/16] Build the vendored dependencies. No dynamic linking Do not build for OSX for now Signed-off-by: Martin Tzvetanov Grigorov --- recipes/elk/build.sh | 2 +- recipes/elk/meta.yaml | 4 +--- 2 files changed, 2 insertions(+), 4 deletions(-) diff --git a/recipes/elk/build.sh b/recipes/elk/build.sh index a8f7c7ddd635b..ba7aae7cb8a6a 100644 --- a/recipes/elk/build.sh +++ b/recipes/elk/build.sh @@ -4,7 +4,7 @@ set -xe F90_OPTS="-O3 -ffast-math -funroll-loops -fopenmp -fallow-argument-mismatch" F77_OPTS=$F90_OPTS -LIB_LPK="-L${PREFIX}/lib -llapack -lopenblas -lgfortran" +LIB_LPK="lapack.a blas.a" LIB_FFT="fftlib.a" echo > make.inc diff --git a/recipes/elk/meta.yaml b/recipes/elk/meta.yaml index 2c25bd8db43b2..bd102e4a90c98 100644 --- a/recipes/elk/meta.yaml +++ b/recipes/elk/meta.yaml @@ -10,7 +10,7 @@ source: sha256: 4e04f87a3bf9e16c3839b4b16a222b4ef92d11a18b0b472fb196c23d39bdb4df build: - skip: True # [win] + skip: True # [not linux] number: 0 run_exports: - {{ pin_subpackage(name, max_pin='x') }} @@ -25,8 +25,6 @@ requirements: - perl - libgomp # [linux] - llvm-openmp # [osx] - - lapack - - openblas run: test: From 23659f56c8b674f3b8bd99d48d97d7a17b67c480 Mon Sep 17 00:00:00 2001 From: Martin Tzvetanov Grigorov Date: Thu, 16 Jan 2025 15:30:56 +0200 Subject: [PATCH 05/16] Convert the recipe to v2 (rattler-build) Signed-off-by: Martin Tzvetanov Grigorov --- .../elk/{meta.yaml => meta.yaml-to-remove} | 0 recipes/elk/recipe.yaml | 49 +++++++++++++++++++ 2 files changed, 49 insertions(+) rename recipes/elk/{meta.yaml => meta.yaml-to-remove} (100%) create mode 100644 recipes/elk/recipe.yaml diff --git a/recipes/elk/meta.yaml b/recipes/elk/meta.yaml-to-remove similarity index 100% rename from recipes/elk/meta.yaml rename to recipes/elk/meta.yaml-to-remove diff --git a/recipes/elk/recipe.yaml b/recipes/elk/recipe.yaml new file mode 100644 index 0000000000000..9fd006b994005 --- /dev/null +++ b/recipes/elk/recipe.yaml @@ -0,0 +1,49 @@ +schema_version: 1 + +context: + name: elk + version: 8.4.21 + +package: + name: ${{ name }} + version: ${{ version }} + +source: + url: https://sourceforge.net/projects/elk/files/elk-${{ version }}.tgz + sha256: 4e04f87a3bf9e16c3839b4b16a222b4ef92d11a18b0b472fb196c23d39bdb4df + +build: + number: 0 + skip: not linux + +requirements: + build: + - make + - ${{ stdlib('c') }} + - ${{ compiler('c') }} + - ${{ compiler('fortran') }} + host: + - perl + - if: linux + then: libgomp + - if: osx + then: llvm-openmp + run: + run_exports: + - ${{ pin_subpackage(name, upper_bound='x') }} + +tests: + - script: + - elk --help + +about: + license: GPL-3.0-or-later + license_file: COPYING + summary: An all-electron full-potential linearised augmented-planewave (FP-LAPW) code + homepage: https://sourceforge.net/projects/elk/ + repository: https://sourceforge.net/projects/elk/ + +extra: + recipe-maintainers: + - martin-g + From 96e19812043a94585a59712d4389f9f3b91a6ebd Mon Sep 17 00:00:00 2001 From: Martin Tzvetanov Grigorov Date: Thu, 16 Jan 2025 16:08:57 +0200 Subject: [PATCH 06/16] elk: Update to 10.2.4 Signed-off-by: Martin Tzvetanov Grigorov --- recipes/elk/recipe.yaml | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/recipes/elk/recipe.yaml b/recipes/elk/recipe.yaml index 9fd006b994005..6d1a610ebb41e 100644 --- a/recipes/elk/recipe.yaml +++ b/recipes/elk/recipe.yaml @@ -2,15 +2,15 @@ schema_version: 1 context: name: elk - version: 8.4.21 + version: 10.2.4 package: name: ${{ name }} version: ${{ version }} source: - url: https://sourceforge.net/projects/elk/files/elk-${{ version }}.tgz - sha256: 4e04f87a3bf9e16c3839b4b16a222b4ef92d11a18b0b472fb196c23d39bdb4df + - url: https://downloads.sourceforge.net/project/elk/elk-${{ version }}.tgz + sha256: 015e1d2a04a6c8335af2e5f5adaae143c6c0287f34772e069834a691bb15ac9d build: number: 0 From 1a306840c1f513de8c2507b92f6a8f71bb087d60 Mon Sep 17 00:00:00 2001 From: Martin Tzvetanov Grigorov Date: Thu, 16 Jan 2025 16:39:18 +0200 Subject: [PATCH 07/16] There is no make.def in elk v10.x Signed-off-by: Martin Tzvetanov Grigorov --- recipes/elk/build.sh | 1 - 1 file changed, 1 deletion(-) diff --git a/recipes/elk/build.sh b/recipes/elk/build.sh index ba7aae7cb8a6a..1e9be5ed028a1 100644 --- a/recipes/elk/build.sh +++ b/recipes/elk/build.sh @@ -19,7 +19,6 @@ echo "# LAPACK and BLAS libraries" >> make.inc echo "LIB_LPK = $LIB_LPK" >> make.inc echo "LIB_FFT = $LIB_FFT" >> make.inc echo "SRC_OMP = " >> make.inc -cat make.def >> make.inc make all From 64565936811e62186916a64616e8182c2a56e441 Mon Sep 17 00:00:00 2001 From: Martin Tzvetanov Grigorov Date: Thu, 16 Jan 2025 18:14:56 +0200 Subject: [PATCH 08/16] Add make.inc with all the settings. It overwrites the default one before build Signed-off-by: Martin Tzvetanov Grigorov --- recipes/elk/build.sh | 18 +----------------- recipes/elk/make.inc | 8 ++++++++ recipes/elk/recipe.yaml | 13 ++++++++----- 3 files changed, 17 insertions(+), 22 deletions(-) create mode 100644 recipes/elk/make.inc diff --git a/recipes/elk/build.sh b/recipes/elk/build.sh index 1e9be5ed028a1..9f134b8dee08a 100644 --- a/recipes/elk/build.sh +++ b/recipes/elk/build.sh @@ -2,23 +2,7 @@ set -xe -F90_OPTS="-O3 -ffast-math -funroll-loops -fopenmp -fallow-argument-mismatch" -F77_OPTS=$F90_OPTS -LIB_LPK="lapack.a blas.a" -LIB_FFT="fftlib.a" - -echo > make.inc -echo "MAKE = make" >> make.inc -echo "F90 = $F90" >> make.inc -echo "F90_OPTS = $F90_OPTS" >> make.inc -echo "F77 = $F77" >> make.inc -echo "F77_OPTS = $F77_OPTS" >> make.inc -echo "AR = $AR" >> make.inc -echo "LIB_SYS = " >> make.inc -echo "# LAPACK and BLAS libraries" >> make.inc -echo "LIB_LPK = $LIB_LPK" >> make.inc -echo "LIB_FFT = $LIB_FFT" >> make.inc -echo "SRC_OMP = " >> make.inc +cp -f ${RECIPE_DIR}/make.inc . make all diff --git a/recipes/elk/make.inc b/recipes/elk/make.inc new file mode 100644 index 0000000000000..720a20b59e54d --- /dev/null +++ b/recipes/elk/make.inc @@ -0,0 +1,8 @@ + +MAKE = make +AR = ${AR} +SRC_MKL = mkl_stub.f90 +SRC_FFT = zfftifc_fftw.f90 cfftifc_fftw.f90 +F90 = mpif90 +F90_OPTS = -Ofast -march=native -mtune=native -fopenmp -ffpe-summary=none -Wno-lto-type-mismatch +F90_LIB = -lblas -llapack -lfftw3 -lfftw3f diff --git a/recipes/elk/recipe.yaml b/recipes/elk/recipe.yaml index 6d1a610ebb41e..2452f0fda7fe3 100644 --- a/recipes/elk/recipe.yaml +++ b/recipes/elk/recipe.yaml @@ -22,16 +22,19 @@ requirements: - ${{ stdlib('c') }} - ${{ compiler('c') }} - ${{ compiler('fortran') }} - host: - - perl - if: linux then: libgomp - if: osx then: llvm-openmp + host: + - perl + - openmpi + - libblas + - openblas + - liblapack + - fftw run: - run_exports: - - ${{ pin_subpackage(name, upper_bound='x') }} - + tests: - script: - elk --help From b21860312b37c63bbae56be7bb04193c6135f26f Mon Sep 17 00:00:00 2001 From: Martin Tzvetanov Grigorov Date: Thu, 16 Jan 2025 18:14:56 +0200 Subject: [PATCH 09/16] Add make.inc with all the settings. It overwrites the default one before build Signed-off-by: Martin Tzvetanov Grigorov --- recipes/elk/build.sh | 2 +- recipes/elk/make.inc | 15 ++++++++------- recipes/elk/recipe.yaml | 2 -- 3 files changed, 9 insertions(+), 10 deletions(-) diff --git a/recipes/elk/build.sh b/recipes/elk/build.sh index 9f134b8dee08a..4208204181f93 100644 --- a/recipes/elk/build.sh +++ b/recipes/elk/build.sh @@ -4,7 +4,7 @@ set -xe cp -f ${RECIPE_DIR}/make.inc . -make all +F90=${F90} AR=${AR} make all install -m 0755 src/elk ${PREFIX}/bin/ install -m 0755 src/eos/eos ${PREFIX}/bin/ diff --git a/recipes/elk/make.inc b/recipes/elk/make.inc index 720a20b59e54d..ddae406ae2d81 100644 --- a/recipes/elk/make.inc +++ b/recipes/elk/make.inc @@ -1,8 +1,9 @@ -MAKE = make -AR = ${AR} -SRC_MKL = mkl_stub.f90 -SRC_FFT = zfftifc_fftw.f90 cfftifc_fftw.f90 -F90 = mpif90 -F90_OPTS = -Ofast -march=native -mtune=native -fopenmp -ffpe-summary=none -Wno-lto-type-mismatch -F90_LIB = -lblas -llapack -lfftw3 -lfftw3f +MAKE ?= make +AR ?= $(AR) +SRC_MPI ?= mpi_stub.f90 +SRC_MKL ?= mkl_stub.f90 +SRC_FFT ?= zfftifc_fftw.f90 cfftifc_fftw.f90 +F90 ?= $(F90) +F90_OPTS ?= -Ofast -march=native -mtune=native -fopenmp -ffpe-summary=none -Wno-lto-type-mismatch +F90_LIB ?= -lblas -llapack -lfftw3 -lfftw3f diff --git a/recipes/elk/recipe.yaml b/recipes/elk/recipe.yaml index 2452f0fda7fe3..d1a23a46bdd79 100644 --- a/recipes/elk/recipe.yaml +++ b/recipes/elk/recipe.yaml @@ -28,9 +28,7 @@ requirements: then: llvm-openmp host: - perl - - openmpi - libblas - - openblas - liblapack - fftw run: From e58885cbca54fc8444d0fa996d68fc94524c6d57 Mon Sep 17 00:00:00 2001 From: Martin Tzvetanov Grigorov Date: Thu, 16 Jan 2025 20:29:18 +0200 Subject: [PATCH 10/16] Add libxc 6.x as a host requirement Signed-off-by: Martin Tzvetanov Grigorov --- recipes/elk/recipe.yaml | 1 + 1 file changed, 1 insertion(+) diff --git a/recipes/elk/recipe.yaml b/recipes/elk/recipe.yaml index d1a23a46bdd79..fecfe0bdd9bff 100644 --- a/recipes/elk/recipe.yaml +++ b/recipes/elk/recipe.yaml @@ -31,6 +31,7 @@ requirements: - libblas - liblapack - fftw + - libxc <7 run: tests: From db7caccb140da015bfdb833d07f9e875cf986d2e Mon Sep 17 00:00:00 2001 From: Martin Tzvetanov Grigorov Date: Thu, 16 Jan 2025 20:35:10 +0200 Subject: [PATCH 11/16] Delete meta.yaml Signed-off-by: Martin Tzvetanov Grigorov --- recipes/elk/meta.yaml-to-remove | 44 --------------------------------- 1 file changed, 44 deletions(-) delete mode 100644 recipes/elk/meta.yaml-to-remove diff --git a/recipes/elk/meta.yaml-to-remove b/recipes/elk/meta.yaml-to-remove deleted file mode 100644 index bd102e4a90c98..0000000000000 --- a/recipes/elk/meta.yaml-to-remove +++ /dev/null @@ -1,44 +0,0 @@ -{% set name = "elk" %} -{% set version = "8.4.21" %} - -package: - name: {{ name }} - version: {{ version }} - -source: - url: https://sourceforge.net/projects/elk/files/elk-{{ version }}.tgz - sha256: 4e04f87a3bf9e16c3839b4b16a222b4ef92d11a18b0b472fb196c23d39bdb4df - -build: - skip: True # [not linux] - number: 0 - run_exports: - - {{ pin_subpackage(name, max_pin='x') }} - -requirements: - build: - - make - - {{ stdlib('c') }} - - {{ compiler('c') }} - - {{ compiler('fortran') }} - host: - - perl - - libgomp # [linux] - - llvm-openmp # [osx] - run: - -test: - commands: - - elk --help - -about: - home: https://sourceforge.net/projects/elk/ - license: GPL-3.0-or-later - license_family: GPL3 - license_file: COPYING - summary: An all-electron full-potential linearised augmented-planewave (FP-LAPW) code - dev_url: https://sourceforge.net/projects/elk/ - -extra: - recipe-maintainers: - - martin-g From 08d29c6131669b761ea75641c50b5fa7e37ef174 Mon Sep 17 00:00:00 2001 From: Martin Tzvetanov Grigorov Date: Fri, 17 Jan 2025 10:25:51 +0200 Subject: [PATCH 12/16] Disable libxc usage. The linking fails with: ``` libxcf03.f90:(.text+0x944): undefined reference to `libxc_free' /home/mgrigorov/git/bioconda/elk/.pixi/envs/default/bin/../lib/gcc/aarch64-conda-linux-gnu/14.2.0/../../../../aarch64-conda-linux-gnu/bin/ld: libxcf03.f90:(.text+0x97c): undefined reference to `libxc_free' /home/mgrigorov/git/bioconda/elk/.pixi/envs/default/bin/../lib/gcc/aarch64-conda-linux-gnu/14.2.0/../../../../aarch64-conda-linux-gnu/bin/ld: libxcf03.f90:(.text+0x9a0): undefined reference to `libxc_free' collect2: error: ld returned 1 exit status make[1]: *** [Makefile:230: elk] Error 1 make[1]: Leaving directory '/home/mgrigorov/git/bioconda/elk/elk-10.2.4/src' make: *** [Makefile:7: all] Error 2 ``` Signed-off-by: Martin Tzvetanov Grigorov --- recipes/elk/make.inc | 1 + 1 file changed, 1 insertion(+) diff --git a/recipes/elk/make.inc b/recipes/elk/make.inc index ddae406ae2d81..4dcc75a57671f 100644 --- a/recipes/elk/make.inc +++ b/recipes/elk/make.inc @@ -1,6 +1,7 @@ MAKE ?= make AR ?= $(AR) +SRC_LIBXC ?= libxcifc_stub.f90 SRC_MPI ?= mpi_stub.f90 SRC_MKL ?= mkl_stub.f90 SRC_FFT ?= zfftifc_fftw.f90 cfftifc_fftw.f90 From bc0611a2c32bf0235b6dcc5750e97562352902e5 Mon Sep 17 00:00:00 2001 From: Martin Tzvetanov Grigorov Date: Fri, 17 Jan 2025 10:49:15 +0200 Subject: [PATCH 13/16] Add $PREFIX/lib to the library path Signed-off-by: Martin Tzvetanov Grigorov --- recipes/elk/make.inc | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/recipes/elk/make.inc b/recipes/elk/make.inc index 4dcc75a57671f..ea6f546fc5891 100644 --- a/recipes/elk/make.inc +++ b/recipes/elk/make.inc @@ -7,4 +7,4 @@ SRC_MKL ?= mkl_stub.f90 SRC_FFT ?= zfftifc_fftw.f90 cfftifc_fftw.f90 F90 ?= $(F90) F90_OPTS ?= -Ofast -march=native -mtune=native -fopenmp -ffpe-summary=none -Wno-lto-type-mismatch -F90_LIB ?= -lblas -llapack -lfftw3 -lfftw3f +F90_LIB ?= -lblas -llapack -lfftw3 -lfftw3f -L$(PREFIX)/lib From 2b0ada422597c7764ac61610ab2608bd216661a7 Mon Sep 17 00:00:00 2001 From: Martin Tzvetanov Grigorov Date: Fri, 17 Jan 2025 11:01:16 +0200 Subject: [PATCH 14/16] Try with LDFLAGS instead Signed-off-by: Martin Tzvetanov Grigorov --- recipes/elk/make.inc | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/recipes/elk/make.inc b/recipes/elk/make.inc index ea6f546fc5891..1331121f6d037 100644 --- a/recipes/elk/make.inc +++ b/recipes/elk/make.inc @@ -7,4 +7,4 @@ SRC_MKL ?= mkl_stub.f90 SRC_FFT ?= zfftifc_fftw.f90 cfftifc_fftw.f90 F90 ?= $(F90) F90_OPTS ?= -Ofast -march=native -mtune=native -fopenmp -ffpe-summary=none -Wno-lto-type-mismatch -F90_LIB ?= -lblas -llapack -lfftw3 -lfftw3f -L$(PREFIX)/lib +F90_LIB ?= -lblas -llapack -lfftw3 -lfftw3f $(LDFLAGS) From 69194daf743aa6bbbeda1b35070a0e486f46757e Mon Sep 17 00:00:00 2001 From: Martin Tzvetanov Grigorov Date: Fri, 17 Jan 2025 11:22:13 +0200 Subject: [PATCH 15/16] Stub wannier too Signed-off-by: Martin Tzvetanov Grigorov --- recipes/elk/make.inc | 1 + 1 file changed, 1 insertion(+) diff --git a/recipes/elk/make.inc b/recipes/elk/make.inc index 1331121f6d037..ccc78c9750618 100644 --- a/recipes/elk/make.inc +++ b/recipes/elk/make.inc @@ -4,6 +4,7 @@ AR ?= $(AR) SRC_LIBXC ?= libxcifc_stub.f90 SRC_MPI ?= mpi_stub.f90 SRC_MKL ?= mkl_stub.f90 +SRC_W90S ?= w90_stub.f90 SRC_FFT ?= zfftifc_fftw.f90 cfftifc_fftw.f90 F90 ?= $(F90) F90_OPTS ?= -Ofast -march=native -mtune=native -fopenmp -ffpe-summary=none -Wno-lto-type-mismatch From 98a53373873f2d18d6d306c0cc7e25fc27d206d8 Mon Sep 17 00:00:00 2001 From: Martin Tzvetanov Grigorov Date: Fri, 24 Jan 2025 17:05:29 +0200 Subject: [PATCH 16/16] Add openmp to host requirements too Signed-off-by: Martin Tzvetanov Grigorov --- recipes/elk/recipe.yaml | 4 ++++ 1 file changed, 4 insertions(+) diff --git a/recipes/elk/recipe.yaml b/recipes/elk/recipe.yaml index fecfe0bdd9bff..12c632760b886 100644 --- a/recipes/elk/recipe.yaml +++ b/recipes/elk/recipe.yaml @@ -27,6 +27,10 @@ requirements: - if: osx then: llvm-openmp host: + - if: linux + then: libgomp + - if: osx + then: llvm-openmp - perl - libblas - liblapack