From 85e7592a6ad873e6b3121dca83e275588e33c6b6 Mon Sep 17 00:00:00 2001 From: Anthony Scemama Date: Tue, 12 Sep 2023 11:12:55 +0200 Subject: [PATCH] Workflows --- .github/workflows/test-build.yml | 100 ++++++++--------- org/qmckl_examples.org | 181 +++++++++++++++++++++++++++++++ 2 files changed, 224 insertions(+), 57 deletions(-) diff --git a/.github/workflows/test-build.yml b/.github/workflows/test-build.yml index 3f50cc1f..fb335209 100644 --- a/.github/workflows/test-build.yml +++ b/.github/workflows/test-build.yml @@ -147,60 +147,46 @@ jobs: name: test-report-ubuntu-debug path: _build_hpc/test-suite.log -# x86_macos: -# -# runs-on: macos-latest -# name: x86 MacOS latest -# -# steps: -# - uses: actions/checkout@e2f20e631ae6d7dd3b768f56a5d2af784dd54791 -# - name: install dependencies -# run: brew install emacs hdf5 automake pkg-config -# -# - name: Symlink gfortran (macOS) -# if: runner.os == 'macOS' -# run: | -# # make sure gfortran is available -# # https://github.com/actions/virtual-environments/issues/2524 -# # https://github.com/cbg-ethz/dce/blob/master/.github/workflows/pkgdown.yaml -# sudo ln -s /usr/local/bin/gfortran-10 /usr/local/bin/gfortran -# sudo mkdir /usr/local/gfortran -# sudo ln -s /usr/local/Cellar/gcc@10/*/lib/gcc/10 /usr/local/gfortran/lib -# gfortran --version -# -# - name: Install the latest TREXIO from the GitHub clone -# run: | -# git clone https://github.com/TREX-CoE/trexio.git -# cd trexio -# ./autogen.sh -# ./configure --prefix=${PWD}/_install --enable-silent-rules -# make -j 4 -# make install -# -# - name: Test TREXIO -# run: make -j 4 check -# working-directory: trexio -# -# - name: Archive TREXIO test log file -# if: failure() -# uses: actions/upload-artifact@82c141cc518b40d92cc801eee768e7aafc9c2fa2 -# with: -# name: test-report-trexio-macos -# path: trexio/test-suite.log -# -# - name: Build QMCkl -# run: | -# export PKG_CONFIG_PATH=${PWD}/trexio/_install/lib/pkgconfig:$PKG_CONFIG_PATH -# ./autogen.sh -# ./configure CC=gcc-10 FC=gfortran-10 --enable-silent-rules -# make -j 4 -# -# - name: Run test -# run: make -j 4 check -# -# - name: Archive test log file -# if: failure() -# uses: actions/upload-artifact@82c141cc518b40d92cc801eee768e7aafc9c2fa2 -# with: -# name: test-report-macos -# path: test-suite.log + macos: + + runs-on: macos-12 + name: x86 MacOS 12 + + steps: + - uses: actions/checkout@e2f20e631ae6d7dd3b768f56a5d2af784dd54791 + + - name: Install dependencies + run: | + brew install emacs + brew install automake + brew install hdf5 + brew --prefix hdf5 + + - name: Install the latest TREXIO from the GitHub clone + run: | + git clone https://github.com/TREX-CoE/trexio.git + cd trexio + ./autogen.sh + ./configure FC=gfortran-12 --enable-silent-rules + make -j 4 + sudo make install + + - name: Compile QMCkl in HPC mode + run: | + ./autogen.sh + mkdir _build_hpc + cd _build_hpc + ../configure --enable-hpc FC=gfortran-12 + make -j2 + + - name: Run test + run: make -j2 check + working-directory: _build_hpc + + - name: Archive test log file + if: failure() + uses: actions/upload-artifact@82c141cc518b40d92cc801eee768e7aafc9c2fa2 + with: + name: test-report-macos-x86 + path: _build_hpc/test-suite.log + diff --git a/org/qmckl_examples.org b/org/qmckl_examples.org index 812ecb9d..3fb3989f 100644 --- a/org/qmckl_examples.org +++ b/org/qmckl_examples.org @@ -490,6 +490,17 @@ Execution time : 5.608000 seconds printf("\n"); } + // Clean-up and exit + free(mo_value); + free(overlap); + + rc = qmckl_context_destroy(context); + if (rc != QMCKL_SUCCESS) { + fprintf(stderr, "Error destroying context)\n"); + exit(1); + } + + return 0; } #+end_src @@ -499,6 +510,176 @@ Execution time : 5.608000 seconds 200 0.039017 -0.013066 -0.000000 -0.001935 -0.000000 -0.003829 -0.000000 0.000996 -0.000000 0.000000 -0.003733 0.000000 0.000065 -0.000000 -0.000000 -0.002220 -0.000000 -0.001961 0.000000 0.000000 -0.004182 0.000000 -0.000000 -0.000165 -0.002445 0.000000 -0.000000 0.000000 0.001985 0.000000 0.001685 -0.000000 -0.002899 0.000000 0.000000 0.000000 -0.000000 0.002591 0.000000 -0.000000 0.000000 0.002385 0.000000 -0.011086 0.000000 -0.003885 0.000000 -0.000000 0.003602 -0.000000 0.000000 -0.003241 0.000000 0.000000 0.002613 -0.007344 -0.000000 -0.000000 0.000000 0.000017 0.000000 0.000000 0.000000 -0.008719 0.000000 -0.001358 -0.003233 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.003778 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.001190 0.000000 0.000000 -0.000000 0.005578 -0.000000 -0.001502 0.003899 -0.000000 -0.000000 0.000000 -0.003291 -0.001775 -0.000000 -0.002374 0.000000 -0.000000 -0.000000 -0.000000 -0.001290 -0.000000 0.002178 0.000000 0.000000 0.000000 -0.001252 0.000000 -0.000000 -0.000926 0.000000 -0.000000 -0.013130 -0.000000 0.012124 0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.025194 0.000343 -0.000000 0.000000 -0.000000 -0.004421 0.000000 0.000000 -0.000599 -0.000000 0.005289 0.000000 -0.000000 0.012826 -0.000000 0.000000 0.006190 0.000000 0.000000 -0.000000 0.000000 -0.000321 0.000000 -0.000000 -0.000000 0.000000 -0.000000 0.001499 -0.006629 0.000000 0.000000 0.000000 -0.000000 0.008737 -0.000000 0.006880 0.000000 -0.001851 -0.000000 -0.000000 0.000000 -0.007464 0.000000 0.010298 -0.000000 -0.000000 -0.000000 -0.000000 -0.000000 0.000000 0.000540 0.000000 -0.006616 -0.000000 0.000000 -0.002927 -0.000000 0.000000 0.010352 0.000000 -0.003103 -0.000000 -0.007640 -0.000000 -0.000000 0.005302 0.000000 0.000000 -0.000000 -0.000000 -0.010181 0.000000 -0.001108 0.000000 0.000000 -0.000000 0.000000 0.000000 -0.000998 -0.009754 0.013562 0.000000 -0.000000 0.887510 #+end_example + +** Fortran + Here is the same piece of code translated in Fortran + #+begin_src f90 +#include + +program main + use iso_c_binding + use qmckl + implicit none + + ! Declare variables + integer :: argc + character(128) :: trexio_filename, err_msg + integer(qmckl_exit_code) :: rc + integer(qmckl_context) :: context + integer*8 :: nucl_num, mo_num, point_num + double precision, allocatable :: nucl_coord(:,:) + integer*8 :: nx(3) + double precision, dimension(3) :: shift, step, rmin, rmax + double precision, allocatable :: mo_value(:,:), overlap(:,:), point(:), linspace(:,:) + double precision :: before, after, dr + integer*8 :: i,j,k,m + + ! Initialize variables + err_msg = ' ' + argc = command_argument_count() + if (argc /= 1) then + print *, "Usage: ./program " + stop -1 + end if + call get_command_argument(1, trexio_filename) + rc = QMCKL_SUCCESS + + ! Create a QMCkl context + context = qmckl_context_create() + + ! Read the TREXIO file into the context + rc = qmckl_trexio_read(context, trim(trexio_filename), len(trexio_filename)*1_8) + if (rc /= QMCKL_SUCCESS) then + call qmckl_string_of_error(rc, err_msg) + write(*,*) "Error reading TREXIO file:", err_msg + stop -1 + end if + + ! Retrieve the number of nuclei + rc = qmckl_get_nucleus_num(context, nucl_num) + if (rc /= QMCKL_SUCCESS) then + call qmckl_string_of_error(rc, err_msg) + write(*,*) "Error getting nucl_num:", err_msg + stop -1 + end if + + ! Retrieve the nuclear coordinates + allocate(nucl_coord(3, nucl_num)) + rc = qmckl_get_nucleus_coord(context, 'N', nucl_coord, nucl_num * 3_8) + if (rc /= QMCKL_SUCCESS) then + call qmckl_string_of_error(rc, err_msg) + write(*,*) "Error getting nucl_coord:", err_msg + stop -1 + end if + + ! Retrieve the number of MOs + rc = qmckl_get_mo_basis_mo_num(context, mo_num) + if (rc /= QMCKL_SUCCESS) then + call qmckl_string_of_error(rc, err_msg) + write(*,*) "Error getting mo_num:", err_msg + stop -1 + end if + + ! Initialize grid points for the calculation + nx = (/ 120, 120, 120 /) + shift = (/ 5.d0, 5.d0, 5.d0 /) + point_num = nx(1) * nx(2) * nx(3) + + ! Initialize rmin and rmax + rmin = nucl_coord(:,1) + rmax = nucl_coord(:,1) + + ! Update rmin and rmax based on nucl_coord + do i = 1, 3 + do j = 1, nucl_num + rmin(i) = min(nucl_coord(i,j), rmin(i)) + rmax(i) = max(nucl_coord(i,j), rmax(i)) + end do + end do + + ! Apply shift + rmin = rmin - shift + rmax = rmax + shift + + ! Initialize linspace and step + allocate(linspace(3, maxval(nx))) + + do i = 1, 3 + step(i) = (rmax(i) - rmin(i)) / real(nx(i) - 1, 8) + do j = 1, nx(i) + linspace(i, j) = rmin(i) + (j - 1) * step(i) + end do + end do + + ! Initialize point array + allocate(point(3 * point_num)) + m = 1 + do i = 1, nx(1) + do j = 1, nx(2) + do k = 1, nx(3) + point(m) = linspace(1, i); m = m + 1 + point(m) = linspace(2, j); m = m + 1 + point(m) = linspace(3, k); m = m + 1 + end do + end do + end do + + deallocate(linspace) + + + ! Set points in QMCKL context + rc = qmckl_set_point(context, 'N', point_num, point, point_num * 3) + if (rc /= QMCKL_SUCCESS) then + call qmckl_string_of_error(rc, err_msg) + write(*,*) "Error setting point:", err_msg + stop -1 + end if + + + + + ! Perform the actual calculation and measure the time taken + call cpu_time(before) + allocate(mo_value(point_num, mo_num)) + rc = qmckl_get_mo_basis_mo_value(context, mo_value, point_num * mo_num) + if (rc /= QMCKL_SUCCESS) then + call qmckl_string_of_error(rc, err_msg) + write(*,*) "Error getting mo_value:", err_msg + stop + end if + call cpu_time(after) + + write(*,*) "Number of MOs:", mo_num + write(*,*) "Number of grid points:", point_num + write(*,*) "Execution time:", (after - before), "seconds" + + ! Compute the overlap matrix + dr = step(1) * step(2) * step(3) + + allocate(overlap(mo_num, mo_num)) + rc = qmckl_dgemm(context, 'N', 'T', mo_num, mo_num, point_num, dr, & + mo_value, mo_num, mo_value, mo_num, 0.d0, overlap, mo_num) + + ! Print the overlap matrix + do i = 1, mo_num + write(*,'(i4)', advance='no') i + do j = 1, mo_num + write(*,'(f8.4)', advance='no') overlap(i, j) + end do + write(*,*) + end do + + ! Clean-up and exit + deallocate(mo_value, overlap) + rc = qmckl_context_destroy(context) + if (rc /= QMCKL_SUCCESS) then + call qmckl_string_of_error(rc, err_msg) + write(*,*) "Error destroying context:", err_msg + stop -1 + end if + +end program main + #+end_src * Fortran ** Checking errors