add fftw3 library for improved performance (#12)

* MNT: Re-rendered with conda-build 3.21.3, conda-smithy 3.8.6, and conda-forge-pinning 2021.01.13.11.13.22 Test results Linux Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 2805 Number of NEW tests 3 Total number of tests 2808 GREPME 0 0 2805 3 2808 X MacOS Number of FAILED tests 1 Number of WRONG tests 0 Number of CORRECT tests 2804 Number of NEW tests 3 Total number of tests 2808 GREPME 1 0 2804 3 2808 X The one failure was in $SRC_DIR/regtesting/Darwin-x86-64-conda/ssmp/TEST-Darwin-x86-64-conda-ssmp-2021-01-13_17-23-44/QS/regtest-pao-2/H2O_pao_exp_cluster_sp.inp.out I'm going to assume that this is not related to fftw. Co-authored-by: conda-forge-linter <[email protected]> Co-authored-by: Tiziano Müller <[email protected]>
conda-forge · Jan 13, 2021 · 289b000 · 289b000
1 parent 5243899
commit 289b000
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Showing 6 changed files with 28 additions and 10 deletions.
diff --git a/.ci_support/linux_64_.yaml b/.ci_support/linux_64_.yaml
@@ -14,6 +14,8 @@ cxx_compiler_version:
 - '9'
 docker_image:
 - quay.io/condaforge/linux-anvil-comp7
+fftw:
+- '3'
 fortran_compiler:
 - gfortran
 fortran_compiler_version:
@@ -22,9 +24,14 @@ libblas:
 - 3.8 *netlib
 liblapack:
 - 3.8 *netlib
+pin_run_as_build:
+  fftw:
+    max_pin: x
 target_platform:
 - linux-64
 zip_keys:
 - - c_compiler_version
   - cxx_compiler_version
   - fortran_compiler_version
+- - cdt_name
+  - docker_image
diff --git a/.ci_support/osx_64_.yaml b/.ci_support/osx_64_.yaml
@@ -12,6 +12,8 @@ cxx_compiler:
 - clangxx
 cxx_compiler_version:
 - '11'
+fftw:
+- '3'
 fortran_compiler:
 - gfortran
 fortran_compiler_version:
@@ -22,6 +24,9 @@ liblapack:
 - 3.8 *netlib
 macos_machine:
 - x86_64-apple-darwin13.4.0
+pin_run_as_build:
+  fftw:
+    max_pin: x
 target_platform:
 - osx-64
 zip_keys:

diff --git a/.scripts/run_docker_build.sh b/.scripts/run_docker_build.sh
diff --git a/recipe/Darwin-x86-64-conda.ssmp b/recipe/Darwin-x86-64-conda.ssmp
@@ -18,9 +18,9 @@
 CPP         = $(CC)-cpp
 CPPFLAGS   += -C -P -traditional -D__NO_IPI_DRIVER -nostdinc
 AR         += -r
-DFLAGS      = -D__NO_STATM_ACCESS -D__ACCELERATE
-FCFLAGS     = $(FFLAGS) -ffree-form $(DFLAGS) -fbacktrace -fopenmp
-LIBS        = -framework Accelerate
+DFLAGS      = -D__NO_STATM_ACCESS -D__ACCELERATE -D__FFTW3
+FCFLAGS     = $(FFLAGS) -fbacktrace -ffree-form -fimplicit-none -std=f2008 -fopenmp $(DFLAGS)
+LIBS        = -framework Accelerate -lfftw3 -lfftw3_omp
 
 # Using LDFLAGS_LD since cp2k passes the LDFLAGS directly to the linker
 LDFLAGS     = $(LDFLAGS_LD) -lgfortran -lc -lgomp
diff --git a/recipe/Linux-x86-64-conda.ssmp b/recipe/Linux-x86-64-conda.ssmp
@@ -18,8 +18,9 @@
 
 AR          = $(GCC_AR) -r
 CPPFLAGS   += -C -P -traditional -D__NO_IPI_DRIVER -nostdinc
-FCFLAGS     = $(FFLAGS) -ffree-form -fopenmp
-LIBS        = -llapack -lblas
+DFLAGS      = -D__FFTW3
+FCFLAGS     = $(FFLAGS) -fbacktrace -ffree-form -fimplicit-none -std=f2008 -fopenmp $(DFLAGS)
+LIBS        = -llapack -lblas -lfftw3 -lfftw3_omp
 # Since LDFLAGS_LD is missing, we are linking using gfortran (which can use LDFLAGS)
 LD          = $(FC)
 LDFLAGS    += -fopenmp -Wl,-lgomp
diff --git a/recipe/meta.yaml b/recipe/meta.yaml
@@ -13,7 +13,7 @@ source:
     - macosxtest.patch  # [osx]
 
 build:
-  number: 3
+  number: 4
   skip: True  # [not (linux or osx) ]
 
 requirements:
@@ -32,6 +32,7 @@ requirements:
   host:
     - libblas
     - liblapack
+    - fftw
 
 test:
   commands: