diff --git a/.github/workflows/build.yml b/.github/workflows/build.yml
index 2dd748a1..1e2cd829 100644
--- a/.github/workflows/build.yml
+++ b/.github/workflows/build.yml
@@ -19,7 +19,7 @@ jobs:
- name: Install dependencies
run: |
sudo apt-get update
- sudo apt-get install gfortran mpi-default-bin mpi-default-dev libhdf5-103 libhdf5-dev libfftw3-bin libfftw3-dev libopenblas0-openmp libopenblas-dev
+ sudo apt-get install gfortran mpi-default-bin mpi-default-dev libhdf5-dev libfftw3-bin libfftw3-dev libopenblas0-openmp libopenblas-dev
pip3 install --user numpy f90nml scikit-build scipy h5py matplotlib
cd ${{ github.workspace }}/Utilities/pythontools
pip3 install -v .
diff --git a/.github/workflows/build_cmake.yml b/.github/workflows/build_cmake.yml
index 60496cd5..39d52a37 100644
--- a/.github/workflows/build_cmake.yml
+++ b/.github/workflows/build_cmake.yml
@@ -15,7 +15,7 @@ jobs:
- name: Install prereqs
run: |
sudo apt-get update
- sudo apt-get install gfortran mpi-default-bin mpi-default-dev libhdf5-103 libhdf5-dev libfftw3-bin libfftw3-dev libopenblas0-openmp libopenblas-dev
+ sudo apt-get install gfortran mpi-default-bin mpi-default-dev libhdf5-dev libfftw3-bin libfftw3-dev libopenblas0-openmp libopenblas-dev
pip3 install --upgrade pip
pip3 install --user ninja cmake scipy
pip3 install --user numpy f90nml scikit-build scipy h5py matplotlib
diff --git a/.github/workflows/python_wrapper.yml b/.github/workflows/python_wrapper.yml
index 8977807c..bae90752 100644
--- a/.github/workflows/python_wrapper.yml
+++ b/.github/workflows/python_wrapper.yml
@@ -8,6 +8,11 @@ jobs:
steps:
- uses: actions/checkout@v4
+ - name: Set up Python 3.11
+ uses: actions/setup-python@v4
+ with:
+ python-version: "3.11"
+
# Python3 should be pre-installed on 'ubuntu-latest'
- name: Python version info
run: |
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 98dc87d9..d8ef131e 100644
--- a/CMakeLists.txt
+++ b/CMakeLists.txt
@@ -80,36 +80,49 @@ find_package (LAPACK REQUIRED)
# Find FFTW3.
# Intel oneAPI has FFT3 available as part of MKL. Just linking against MKL gives FFTW functionality.
if (NOT ${BLA_VENDOR} MATCHES "^Intel")
- # For standard FFTW library
- # We are using findfftw module from github/egpbos.
- # PPPL provides fftwconfig.cmake. We could try that first in future
-
- # To guide cmake to the location of FFT, set FFTW_ROOT to the path of FFTW
- # Ex: For PPPL gcc suite of compilers,
- # We are using FFTW find module from github.com/egpbos
- #
- configure_file(downloadFindFFTW.cmake.in findFFTW-download/CMakeLists.txt)
- execute_process(COMMAND ${CMAKE_COMMAND} -G "${CMAKE_GENERATOR}" .
- RESULT_VARIABLE result
- WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/findFFTW-download )
- if(result)
- message(FATAL_ERROR "CMake step for findFFTW failed: ${result}")
- else()
- message("CMake step for findFFTW completed (${result}).")
- endif()
- execute_process(COMMAND ${CMAKE_COMMAND} --build .
- RESULT_VARIABLE result
- WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/findFFTW-download )
- if(result)
- message(FATAL_ERROR "Build step for findFFTW failed: ${result}")
- endif()
+ # Hack to find the proper .so looking first in conda, then in other
+ set(FFTW3_TEST_PATHS) # Initialize empty list
+
+ if(DEFINED CONDA_PREFIX)
+ list(APPEND FFTW3_TEST_PATHS "${CONDA_PREFIX}/lib") # Add Conda first
+ endif()
+
+ list(APPEND FFTW3_TEST_PATHS
+ /usr/lib
+ /usr/local/lib
+ ${FFTW3_ROOT_DIR}/lib
+ )
+
+ # Find the library using the constructed list of paths. Should find the path to the .so
+ find_library(FFTW3_LIBRARY_TRUE
+ NAMES fftw3
+ PATHS ${FFTW3_TEST_PATHS}
+ )
+
+
+ set(FFTW_INC_TEST_PATHS) # Initialize an empty list for include paths
+
+ foreach(path ${FFTW3_TEST_PATHS})
+ string(REGEX REPLACE "/lib$" "/include" INCLUDE_PATH "${path}")
+ list(APPEND FFTW_INC_TEST_PATHS "${INCLUDE_PATH}")
+ endforeach()
+
+ find_path(FFTW3_INCLUDE_DIRS # Use FFTW3_INCLUDE_DIRS as in the normal find_package call.
+ NAMES fftw3.f90 fftw3.h # Check for both Fortran and C headers
+ PATHS ${FFTW_INC_TEST_PATHS}
+ REQUIRED
+ )
+
+ if(NOT FFTW3_LIBRARY_TRUE)
+ message(FATAL_ERROR "Could not find FFTW3 library with find_library.")
+ endif()
+
+ message(STATUS "found fftw3 library with path: ${FFTW3_LIBRARY_TRUE}")
+ message(STATUS "found fftw3 include dir with path: ${FFTW3_INCLUDE_DIRS}")
- set(findFFTW_DIR ${CMAKE_CURRENT_BINARY_DIR}/findFFTW-src)
- set(CMAKE_MODULE_PATH ${CMAKE_MODULE_PATH} "${findFFTW_DIR}")
- find_package(FFTW REQUIRED)
else() # Not required for OneAPI, but for older versions
- set(FFTW_INCLUDE_DIRS $ENV{MKLROOT}/include/fftw)
+ set(FFTW3_INCLUDE_DIRS $ENV{MKLROOT}/include/fftw)
endif()
# Find HDF5
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
index fcc9bfb3..387457d8 100644
--- a/src/CMakeLists.txt
+++ b/src/CMakeLists.txt
@@ -262,11 +262,11 @@ target_include_directories(spec PUBLIC ${HDF5_C_INCLUDE_DIRS} ${HDF5_Fortran_INC
# MKL could be used for all the three
target_link_libraries(spec
PUBLIC
- ${FFTW_LIBRARIES} ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES}
+ ${FFTW3_LIBRARY_TRUE} ${LAPACK_LIBRARIES} ${BLAS_LIBRARIES}
)
target_include_directories(spec
PUBLIC
- ${FFTW_INCLUDE_DIRS} ${LAPACK_INCLUDE_DIRS} ${BLAS_INCLUDE_DIRS}
+ ${FFTW3_INCLUDE_DIRS} ${LAPACK_INCLUDE_DIRS} ${BLAS_INCLUDE_DIRS}
)
#if(SKBUILD)
diff --git a/src/global.f90 b/src/global.f90
index 902cd112..cdc1dff1 100644
--- a/src/global.f90
+++ b/src/global.f90
@@ -741,6 +741,8 @@ module allglobal
LOGICAL :: Lhessian3Dallocated !< flag to indicate that 2D Hessian matrix is allocated (?)
REAL, allocatable :: hessian3D(:,:) !< Hessian 3D
REAL, allocatable :: dessian3D(:,:) !< derivative Hessian 3D
+
+ REAL, allocatable :: force_final(:) !< Final force on the interfaces [inface*mode]
!> @}
!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!
diff --git a/src/inputlist.f90 b/src/inputlist.f90
index 30c0b04b..74cf25df 100644
--- a/src/inputlist.f90
+++ b/src/inputlist.f90
@@ -535,6 +535,7 @@ module inputlist
!< must set \c Freebound=1, \c Lfindzero>0, \c mfreeits!=0
!< \c xdiagno must be executed manually
!<
+ !< if \c Lcheck = 7, calculates the force and force_grad, outputs them to the .h5 file
!<
LOGICAL :: Ltiming = .false. !< to check timing
LOGICAL :: Ltransform = .false. !< to evaluate iota and straight field line coordinates
diff --git a/src/sphdf5.f90 b/src/sphdf5.f90
index f6c833bf..c54e3779 100644
--- a/src/sphdf5.f90
+++ b/src/sphdf5.f90
@@ -1038,7 +1038,8 @@ subroutine hdfint
lmns, &
TT, &
beltramierror, &
- IPDt, dlambdaout, lmns
+ IPDt, dlambdaout, lmns, &
+ force_final, hessian, NGdof
LOCALS
@@ -1165,6 +1166,11 @@ subroutine hdfint
!> All quantities marked as real should be treated as double precision.
!>
+ if( Lcheck.eq.7 ) then
+ HWRITERV(grpOutput, NGdof+1, force_final, force_final(0:NGdof))
+ HWRITERA( grpOutput, NGdof, NGdof, force_final_grad, hessian(1:NGdof,1:NGdof) )
+ end if
+
HCLOSEGRP( grpOutput )
endif ! myid.eq.0
diff --git a/src/xspech.f90 b/src/xspech.f90
index 1389b232..5d251301 100644
--- a/src/xspech.f90
+++ b/src/xspech.f90
@@ -317,7 +317,9 @@ subroutine spec
first_free_bound, &
dMA, dMB, dMD, dMG, MBpsi, solution, IPDt, &
version, &
- MPI_COMM_SPEC
+ MPI_COMM_SPEC, &
+ force_final, Lhessianallocated, LocalConstraint, hessian, dBBdmp, dFFdRZ, dmupfdx, &
+ dRodR, dRodZ, dZodR, dZodZ, dessian, LGdof
!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!
@@ -483,18 +485,37 @@ subroutine spec
!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!-!
- SALLOCATE( gradient, (0:NGdof), zero )
+ if(Lcheck.eq.7) then
+ SALLOCATE( force_final, (0:NGdof), zero )
+ SALLOCATE( hessian, (1:NGdof,1:NGdof), zero )
+ SALLOCATE( dessian, (1:NGdof,1:LGdof), zero )
+ SALLOCATE( dFFdRZ, (1:LGdof,0:1,1:LGdof,0:1,1:Mvol), zero )
+ SALLOCATE( dBBdmp, (1:LGdof,1:Mvol,0:1,1:2), zero )
+ if( LocalConstraint ) then
+ SALLOCATE( dmupfdx, (1:Mvol, 1:1,1:2,1:LGdof,0:1), zero )
+ else
+ SALLOCATE( dmupfdx, (1:Mvol, 1:Mvol-1,1:2,1:LGdof,1), zero ) ! TODO change the format to put vvol in last index position...
+ endif
+ Lhessianallocated = .true.
+ SALLOCATE( dRodR, (1:Ntz,0:3,1:mn), zero ) ! calculated in rzaxis; 19 Sep 16;
+ SALLOCATE( dRodZ, (1:Ntz,0:3,1:mn), zero )
+ SALLOCATE( dZodR, (1:Ntz,0:3,1:mn), zero )
+ SALLOCATE( dZodZ, (1:Ntz,0:3,1:mn), zero )
+
+ LComputeDerivatives = .true.
- lastcpu = GETTIME
+ LComputeAxis = .true.
+ WCALL( xspech, dforce, ( NGdof, position(0:NGdof), force_final(0:NGdof), LComputeDerivatives, LComputeAxis) )
- LComputeDerivatives = .false.
- LComputeAxis = .true.
-! vvol = Mvol ; ideriv = 0 ; ii = 1
-! write(ounit,'("xspech : ", 10x ," : sum(Ate(",i3,",",i2,",",i2,")%s) =",99es23.15)') vvol, ideriv, ii, sum(Ate(vvol,ideriv,ii)%s(0:Lrad(vvol)))
+ else
+ SALLOCATE( force_final, (0:NGdof), zero )
- WCALL( xspech, dforce, ( NGdof, position(0:NGdof), gradient(0:NGdof), LComputeDerivatives, LComputeAxis) ) ! (re-)calculate Beltrami fields;
+ LComputeDerivatives = .false.
+ LComputeAxis = .true.
- DALLOCATE(gradient)
+ WCALL( xspech, dforce, ( NGdof, position(0:NGdof), force_final(0:NGdof), LComputeDerivatives, LComputeAxis) )
+ end if
+
#ifdef DEBUG
do vvol = 1, Mvol-1