New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks#2511
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juerghutter merged 1 commit intocp2k:masterfrom Jan 20, 2023
Merged
New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks#2511juerghutter merged 1 commit intocp2k:masterfrom
juerghutter merged 1 commit intocp2k:masterfrom
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in KS and Overlap matrix.
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cp2k#2511) in KS and Overlap matrix.
RMeli
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Oct 26, 2023
* More cmake fixes Signed-off-by: Dr. Mathieu Taillefumier <mathieu.taillefumier@free.fr> * Add dla-future support for cholesky Signed-off-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr> * More work on cmake * New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (cp2k#2511) in KS and Overlap matrix. * Regtesting: Fix DeprecationWarning * Docker: Do not flag slow tests in minimal build * PAO: Add equivariant parametrization * PAO: Use correct distribution in pao_calc_AB_equi * PAO: Add missing mp_sum to pao_calc_AB_equi * Regtesting: Fix issue with Python 3.6 * Consider target CPU in OpenBLAS toolchain build This should partially fix cp2k#2517 * Update track imag density (#6) * PAO: Fix unused parameter and CMake build * Keep compatibility with bash v3 * Add info for sourceable arch files and links to HowTos * Refactor allocations of imaginary parts for RTP (cp2k#2531) * unify allocation of imaginary parts of matrix_h_im and matrix_ks_im with their real counterparts * refactor allocations of imaginary parts for RTP * clean-up * More work on cmake * FIST: Add NequIP equivariant neural network potentials * FIST: Fix CMake build and conventions for NequIP * Remove unused parameters * Remove unused label from beta_gamma_psi.F * Toolchain: Add -Werror=unused-parameter and -Werror=unused-label * Docker: Fix typo in cmake variable and add check for warnings * Regtesting: Introduce tests/UNIT_TESTS file * Let nequip_unittest fail when libtorch is missing * Remove some more unused parameters * Regtesting: Add Valgrind option * Fix various simple Valgrind issues * update keyword descriptions for RTP * fix strings * Fix typo in arch/Linux-intel-x86_64.psmp Shared part is not really tested afaict, but for the sake of completeness let's fix this typo. * Add more target mappings for gcc to OpenBLAS * Fix funky libxsmm library order * fix libxc * cleanup dlaf cholesky * dirty water: dirty version working for H2O-32 * dlaf * make preffiy * Revert "make preffiy" This reverts commit d27b375. * revert fftw3 change * add some dlaf output * remove copies using new eigensolver api * port @msimberg improvements * clang formatting * add improvements suggested by @msimberg * rename cholesky_dlaf to dlaf * remove single-threades scope from cp2k, it is now in dlaf * general cleanup * clang format * further cleanup * remove unused single precision eigensolver * remove MKL-specific single threaded blas/lapack scope * use new dlaf C API * fix dlaf calls * improve cuSOLVER-stype integration * make cp2k compilable without dlaf * print pika binding * refactoring and cleanup * remove local grid creation/free * zero eigenvalues buffer * cleanup * add missing licence from c file * refactoring * cholesky wrapper * cholesky wrapper * add scalapack fallback and falback parameter dlaf_neigvec_min * make pretty * add unit test for dlaf * remove spurious file * fix usage of CP2K as a library * remove initialization and pika threads * add dlaf timing without upper to full * actually fix mpi * remove string utilities * prettify * Revert "prettify" This reverts commit cd1e89a. * cleanup: * remove redistribution * manual cleanup * prettify cmake * make pretty exluding dlaf.F * add some details to install and __DLAF so that make pretty does not complain * prettify install * more consistent cabort * remove intrinsic * Revert "remove intrinsic" This reverts commit 2458e00. * format doc * cleanup * revert some changes to MPI init * cleanup * prettify * remove redistribution * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit f7fd23c. * Revert "Revert "pretty-test"" This reverts commit b9a9879. * Revert "pretty-test" This reverts commit d582f3f. * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit b88b373. * pretty-test * remove snippet * add timers -- workaround for cp2k#3071 * prettify * doc cleanup
RMeli
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Oct 27, 2023
* More cmake fixes Signed-off-by: Dr. Mathieu Taillefumier <mathieu.taillefumier@free.fr> * Add dla-future support for cholesky Signed-off-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr> * More work on cmake * New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (cp2k#2511) in KS and Overlap matrix. * Regtesting: Fix DeprecationWarning * Docker: Do not flag slow tests in minimal build * PAO: Add equivariant parametrization * PAO: Use correct distribution in pao_calc_AB_equi * PAO: Add missing mp_sum to pao_calc_AB_equi * Regtesting: Fix issue with Python 3.6 * Consider target CPU in OpenBLAS toolchain build This should partially fix cp2k#2517 * Update track imag density (#6) * PAO: Fix unused parameter and CMake build * Keep compatibility with bash v3 * Add info for sourceable arch files and links to HowTos * Refactor allocations of imaginary parts for RTP (cp2k#2531) * unify allocation of imaginary parts of matrix_h_im and matrix_ks_im with their real counterparts * refactor allocations of imaginary parts for RTP * clean-up * More work on cmake * FIST: Add NequIP equivariant neural network potentials * FIST: Fix CMake build and conventions for NequIP * Remove unused parameters * Remove unused label from beta_gamma_psi.F * Toolchain: Add -Werror=unused-parameter and -Werror=unused-label * Docker: Fix typo in cmake variable and add check for warnings * Regtesting: Introduce tests/UNIT_TESTS file * Let nequip_unittest fail when libtorch is missing * Remove some more unused parameters * Regtesting: Add Valgrind option * Fix various simple Valgrind issues * update keyword descriptions for RTP * fix strings * Fix typo in arch/Linux-intel-x86_64.psmp Shared part is not really tested afaict, but for the sake of completeness let's fix this typo. * Add more target mappings for gcc to OpenBLAS * Fix funky libxsmm library order * fix libxc * cleanup dlaf cholesky * dirty water: dirty version working for H2O-32 * dlaf * make preffiy * Revert "make preffiy" This reverts commit d27b375. * revert fftw3 change * add some dlaf output * remove copies using new eigensolver api * port @msimberg improvements * clang formatting * add improvements suggested by @msimberg * rename cholesky_dlaf to dlaf * remove single-threades scope from cp2k, it is now in dlaf * general cleanup * clang format * further cleanup * remove unused single precision eigensolver * remove MKL-specific single threaded blas/lapack scope * use new dlaf C API * fix dlaf calls * improve cuSOLVER-stype integration * make cp2k compilable without dlaf * print pika binding * refactoring and cleanup * remove local grid creation/free * zero eigenvalues buffer * cleanup * add missing licence from c file * refactoring * cholesky wrapper * cholesky wrapper * add scalapack fallback and falback parameter dlaf_neigvec_min * make pretty * add unit test for dlaf * remove spurious file * fix usage of CP2K as a library * remove initialization and pika threads * add dlaf timing without upper to full * actually fix mpi * remove string utilities * prettify * Revert "prettify" This reverts commit cd1e89a. * cleanup: * remove redistribution * manual cleanup * prettify cmake * make pretty exluding dlaf.F * add some details to install and __DLAF so that make pretty does not complain * prettify install * more consistent cabort * remove intrinsic * Revert "remove intrinsic" This reverts commit 2458e00. * format doc * cleanup * revert some changes to MPI init * cleanup * prettify * remove redistribution * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit f7fd23c. * Revert "Revert "pretty-test"" This reverts commit b9a9879. * Revert "pretty-test" This reverts commit d582f3f. * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit b88b373. * pretty-test * remove snippet * add timers -- workaround for cp2k#3071 * prettify * doc cleanup
RMeli
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Oct 30, 2023
* More cmake fixes Signed-off-by: Dr. Mathieu Taillefumier <mathieu.taillefumier@free.fr> * Add dla-future support for cholesky Signed-off-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr> * More work on cmake * New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (cp2k#2511) in KS and Overlap matrix. * Regtesting: Fix DeprecationWarning * Docker: Do not flag slow tests in minimal build * PAO: Add equivariant parametrization * PAO: Use correct distribution in pao_calc_AB_equi * PAO: Add missing mp_sum to pao_calc_AB_equi * Regtesting: Fix issue with Python 3.6 * Consider target CPU in OpenBLAS toolchain build This should partially fix cp2k#2517 * Update track imag density (#6) * PAO: Fix unused parameter and CMake build * Keep compatibility with bash v3 * Add info for sourceable arch files and links to HowTos * Refactor allocations of imaginary parts for RTP (cp2k#2531) * unify allocation of imaginary parts of matrix_h_im and matrix_ks_im with their real counterparts * refactor allocations of imaginary parts for RTP * clean-up * More work on cmake * FIST: Add NequIP equivariant neural network potentials * FIST: Fix CMake build and conventions for NequIP * Remove unused parameters * Remove unused label from beta_gamma_psi.F * Toolchain: Add -Werror=unused-parameter and -Werror=unused-label * Docker: Fix typo in cmake variable and add check for warnings * Regtesting: Introduce tests/UNIT_TESTS file * Let nequip_unittest fail when libtorch is missing * Remove some more unused parameters * Regtesting: Add Valgrind option * Fix various simple Valgrind issues * update keyword descriptions for RTP * fix strings * Fix typo in arch/Linux-intel-x86_64.psmp Shared part is not really tested afaict, but for the sake of completeness let's fix this typo. * Add more target mappings for gcc to OpenBLAS * Fix funky libxsmm library order * fix libxc * cleanup dlaf cholesky * dirty water: dirty version working for H2O-32 * dlaf * make preffiy * Revert "make preffiy" This reverts commit d27b375. * revert fftw3 change * add some dlaf output * remove copies using new eigensolver api * port @msimberg improvements * clang formatting * add improvements suggested by @msimberg * rename cholesky_dlaf to dlaf * remove single-threades scope from cp2k, it is now in dlaf * general cleanup * clang format * further cleanup * remove unused single precision eigensolver * remove MKL-specific single threaded blas/lapack scope * use new dlaf C API * fix dlaf calls * improve cuSOLVER-stype integration * make cp2k compilable without dlaf * print pika binding * refactoring and cleanup * remove local grid creation/free * zero eigenvalues buffer * cleanup * add missing licence from c file * refactoring * cholesky wrapper * cholesky wrapper * add scalapack fallback and falback parameter dlaf_neigvec_min * make pretty * add unit test for dlaf * remove spurious file * fix usage of CP2K as a library * remove initialization and pika threads * add dlaf timing without upper to full * actually fix mpi * remove string utilities * prettify * Revert "prettify" This reverts commit cd1e89a. * cleanup: * remove redistribution * manual cleanup * prettify cmake * make pretty exluding dlaf.F * add some details to install and __DLAF so that make pretty does not complain * prettify install * more consistent cabort * remove intrinsic * Revert "remove intrinsic" This reverts commit 2458e00. * format doc * cleanup * revert some changes to MPI init * cleanup * prettify * remove redistribution * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit f7fd23c. * Revert "Revert "pretty-test"" This reverts commit b9a9879. * Revert "pretty-test" This reverts commit d582f3f. * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit b88b373. * pretty-test * remove snippet * add timers -- workaround for cp2k#3071 * prettify * doc cleanup
RMeli
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Oct 30, 2023
* More cmake fixes Signed-off-by: Dr. Mathieu Taillefumier <mathieu.taillefumier@free.fr> * Add dla-future support for cholesky Signed-off-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr> * More work on cmake * New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (cp2k#2511) in KS and Overlap matrix. * Regtesting: Fix DeprecationWarning * Docker: Do not flag slow tests in minimal build * PAO: Add equivariant parametrization * PAO: Use correct distribution in pao_calc_AB_equi * PAO: Add missing mp_sum to pao_calc_AB_equi * Regtesting: Fix issue with Python 3.6 * Consider target CPU in OpenBLAS toolchain build This should partially fix cp2k#2517 * Update track imag density (#6) * PAO: Fix unused parameter and CMake build * Keep compatibility with bash v3 * Add info for sourceable arch files and links to HowTos * Refactor allocations of imaginary parts for RTP (cp2k#2531) * unify allocation of imaginary parts of matrix_h_im and matrix_ks_im with their real counterparts * refactor allocations of imaginary parts for RTP * clean-up * More work on cmake * FIST: Add NequIP equivariant neural network potentials * FIST: Fix CMake build and conventions for NequIP * Remove unused parameters * Remove unused label from beta_gamma_psi.F * Toolchain: Add -Werror=unused-parameter and -Werror=unused-label * Docker: Fix typo in cmake variable and add check for warnings * Regtesting: Introduce tests/UNIT_TESTS file * Let nequip_unittest fail when libtorch is missing * Remove some more unused parameters * Regtesting: Add Valgrind option * Fix various simple Valgrind issues * update keyword descriptions for RTP * fix strings * Fix typo in arch/Linux-intel-x86_64.psmp Shared part is not really tested afaict, but for the sake of completeness let's fix this typo. * Add more target mappings for gcc to OpenBLAS * Fix funky libxsmm library order * fix libxc * cleanup dlaf cholesky * dirty water: dirty version working for H2O-32 * dlaf * make preffiy * Revert "make preffiy" This reverts commit d27b375. * revert fftw3 change * add some dlaf output * remove copies using new eigensolver api * port @msimberg improvements * clang formatting * add improvements suggested by @msimberg * rename cholesky_dlaf to dlaf * remove single-threades scope from cp2k, it is now in dlaf * general cleanup * clang format * further cleanup * remove unused single precision eigensolver * remove MKL-specific single threaded blas/lapack scope * use new dlaf C API * fix dlaf calls * improve cuSOLVER-stype integration * make cp2k compilable without dlaf * print pika binding * refactoring and cleanup * remove local grid creation/free * zero eigenvalues buffer * cleanup * add missing licence from c file * refactoring * cholesky wrapper * cholesky wrapper * add scalapack fallback and falback parameter dlaf_neigvec_min * make pretty * add unit test for dlaf * remove spurious file * fix usage of CP2K as a library * remove initialization and pika threads * add dlaf timing without upper to full * actually fix mpi * remove string utilities * prettify * Revert "prettify" This reverts commit cd1e89a. * cleanup: * remove redistribution * manual cleanup * prettify cmake * make pretty exluding dlaf.F * add some details to install and __DLAF so that make pretty does not complain * prettify install * more consistent cabort * remove intrinsic * Revert "remove intrinsic" This reverts commit 2458e00. * format doc * cleanup * revert some changes to MPI init * cleanup * prettify * remove redistribution * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit f7fd23c. * Revert "Revert "pretty-test"" This reverts commit b9a9879. * Revert "pretty-test" This reverts commit d582f3f. * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit b88b373. * pretty-test * remove snippet * add timers -- workaround for cp2k#3071 * prettify * doc cleanup
RMeli
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Nov 6, 2023
* More cmake fixes Signed-off-by: Dr. Mathieu Taillefumier <mathieu.taillefumier@free.fr> * Add dla-future support for cholesky Signed-off-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr> * More work on cmake * New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (cp2k#2511) in KS and Overlap matrix. * Regtesting: Fix DeprecationWarning * Docker: Do not flag slow tests in minimal build * PAO: Add equivariant parametrization * PAO: Use correct distribution in pao_calc_AB_equi * PAO: Add missing mp_sum to pao_calc_AB_equi * Regtesting: Fix issue with Python 3.6 * Consider target CPU in OpenBLAS toolchain build This should partially fix cp2k#2517 * Update track imag density (#6) * PAO: Fix unused parameter and CMake build * Keep compatibility with bash v3 * Add info for sourceable arch files and links to HowTos * Refactor allocations of imaginary parts for RTP (cp2k#2531) * unify allocation of imaginary parts of matrix_h_im and matrix_ks_im with their real counterparts * refactor allocations of imaginary parts for RTP * clean-up * More work on cmake * FIST: Add NequIP equivariant neural network potentials * FIST: Fix CMake build and conventions for NequIP * Remove unused parameters * Remove unused label from beta_gamma_psi.F * Toolchain: Add -Werror=unused-parameter and -Werror=unused-label * Docker: Fix typo in cmake variable and add check for warnings * Regtesting: Introduce tests/UNIT_TESTS file * Let nequip_unittest fail when libtorch is missing * Remove some more unused parameters * Regtesting: Add Valgrind option * Fix various simple Valgrind issues * update keyword descriptions for RTP * fix strings * Fix typo in arch/Linux-intel-x86_64.psmp Shared part is not really tested afaict, but for the sake of completeness let's fix this typo. * Add more target mappings for gcc to OpenBLAS * Fix funky libxsmm library order * fix libxc * cleanup dlaf cholesky * dirty water: dirty version working for H2O-32 * dlaf * make preffiy * Revert "make preffiy" This reverts commit d27b375. * revert fftw3 change * add some dlaf output * remove copies using new eigensolver api * port @msimberg improvements * clang formatting * add improvements suggested by @msimberg * rename cholesky_dlaf to dlaf * remove single-threades scope from cp2k, it is now in dlaf * general cleanup * clang format * further cleanup * remove unused single precision eigensolver * remove MKL-specific single threaded blas/lapack scope * use new dlaf C API * fix dlaf calls * improve cuSOLVER-stype integration * make cp2k compilable without dlaf * print pika binding * refactoring and cleanup * remove local grid creation/free * zero eigenvalues buffer * cleanup * add missing licence from c file * refactoring * cholesky wrapper * cholesky wrapper * add scalapack fallback and falback parameter dlaf_neigvec_min * make pretty * add unit test for dlaf * remove spurious file * fix usage of CP2K as a library * remove initialization and pika threads * add dlaf timing without upper to full * actually fix mpi * remove string utilities * prettify * Revert "prettify" This reverts commit cd1e89a. * cleanup: * remove redistribution * manual cleanup * prettify cmake * make pretty exluding dlaf.F * add some details to install and __DLAF so that make pretty does not complain * prettify install * more consistent cabort * remove intrinsic * Revert "remove intrinsic" This reverts commit 2458e00. * format doc * cleanup * revert some changes to MPI init * cleanup * prettify * remove redistribution * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit f7fd23c. * Revert "Revert "pretty-test"" This reverts commit b9a9879. * Revert "pretty-test" This reverts commit d582f3f. * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit b88b373. * pretty-test * remove snippet * add timers -- workaround for cp2k#3071 * prettify * doc cleanup
RMeli
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Nov 15, 2023
* More cmake fixes Signed-off-by: Dr. Mathieu Taillefumier <mathieu.taillefumier@free.fr> * Add dla-future support for cholesky Signed-off-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr> * More work on cmake * New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (cp2k#2511) in KS and Overlap matrix. * Regtesting: Fix DeprecationWarning * Docker: Do not flag slow tests in minimal build * PAO: Add equivariant parametrization * PAO: Use correct distribution in pao_calc_AB_equi * PAO: Add missing mp_sum to pao_calc_AB_equi * Regtesting: Fix issue with Python 3.6 * Consider target CPU in OpenBLAS toolchain build This should partially fix cp2k#2517 * Update track imag density (#6) * PAO: Fix unused parameter and CMake build * Keep compatibility with bash v3 * Add info for sourceable arch files and links to HowTos * Refactor allocations of imaginary parts for RTP (cp2k#2531) * unify allocation of imaginary parts of matrix_h_im and matrix_ks_im with their real counterparts * refactor allocations of imaginary parts for RTP * clean-up * More work on cmake * FIST: Add NequIP equivariant neural network potentials * FIST: Fix CMake build and conventions for NequIP * Remove unused parameters * Remove unused label from beta_gamma_psi.F * Toolchain: Add -Werror=unused-parameter and -Werror=unused-label * Docker: Fix typo in cmake variable and add check for warnings * Regtesting: Introduce tests/UNIT_TESTS file * Let nequip_unittest fail when libtorch is missing * Remove some more unused parameters * Regtesting: Add Valgrind option * Fix various simple Valgrind issues * update keyword descriptions for RTP * fix strings * Fix typo in arch/Linux-intel-x86_64.psmp Shared part is not really tested afaict, but for the sake of completeness let's fix this typo. * Add more target mappings for gcc to OpenBLAS * Fix funky libxsmm library order * fix libxc * cleanup dlaf cholesky * dirty water: dirty version working for H2O-32 * dlaf * make preffiy * Revert "make preffiy" This reverts commit d27b375. * revert fftw3 change * add some dlaf output * remove copies using new eigensolver api * port @msimberg improvements * clang formatting * add improvements suggested by @msimberg * rename cholesky_dlaf to dlaf * remove single-threades scope from cp2k, it is now in dlaf * general cleanup * clang format * further cleanup * remove unused single precision eigensolver * remove MKL-specific single threaded blas/lapack scope * use new dlaf C API * fix dlaf calls * improve cuSOLVER-stype integration * make cp2k compilable without dlaf * print pika binding * refactoring and cleanup * remove local grid creation/free * zero eigenvalues buffer * cleanup * add missing licence from c file * refactoring * cholesky wrapper * cholesky wrapper * add scalapack fallback and falback parameter dlaf_neigvec_min * make pretty * add unit test for dlaf * remove spurious file * fix usage of CP2K as a library * remove initialization and pika threads * add dlaf timing without upper to full * actually fix mpi * remove string utilities * prettify * Revert "prettify" This reverts commit cd1e89a. * cleanup: * remove redistribution * manual cleanup * prettify cmake * make pretty exluding dlaf.F * add some details to install and __DLAF so that make pretty does not complain * prettify install * more consistent cabort * remove intrinsic * Revert "remove intrinsic" This reverts commit 2458e00. * format doc * cleanup * revert some changes to MPI init * cleanup * prettify * remove redistribution * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit f7fd23c. * Revert "Revert "pretty-test"" This reverts commit b9a9879. * Revert "pretty-test" This reverts commit d582f3f. * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit b88b373. * pretty-test * remove snippet * add timers -- workaround for cp2k#3071 * prettify * doc cleanup
RMeli
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Nov 22, 2023
* DLA-Future (#1) * More cmake fixes Signed-off-by: Dr. Mathieu Taillefumier <mathieu.taillefumier@free.fr> * Add dla-future support for cholesky Signed-off-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr> * More work on cmake * New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (cp2k#2511) in KS and Overlap matrix. * Regtesting: Fix DeprecationWarning * Docker: Do not flag slow tests in minimal build * PAO: Add equivariant parametrization * PAO: Use correct distribution in pao_calc_AB_equi * PAO: Add missing mp_sum to pao_calc_AB_equi * Regtesting: Fix issue with Python 3.6 * Consider target CPU in OpenBLAS toolchain build This should partially fix cp2k#2517 * Update track imag density (#6) * PAO: Fix unused parameter and CMake build * Keep compatibility with bash v3 * Add info for sourceable arch files and links to HowTos * Refactor allocations of imaginary parts for RTP (cp2k#2531) * unify allocation of imaginary parts of matrix_h_im and matrix_ks_im with their real counterparts * refactor allocations of imaginary parts for RTP * clean-up * More work on cmake * FIST: Add NequIP equivariant neural network potentials * FIST: Fix CMake build and conventions for NequIP * Remove unused parameters * Remove unused label from beta_gamma_psi.F * Toolchain: Add -Werror=unused-parameter and -Werror=unused-label * Docker: Fix typo in cmake variable and add check for warnings * Regtesting: Introduce tests/UNIT_TESTS file * Let nequip_unittest fail when libtorch is missing * Remove some more unused parameters * Regtesting: Add Valgrind option * Fix various simple Valgrind issues * update keyword descriptions for RTP * fix strings * Fix typo in arch/Linux-intel-x86_64.psmp Shared part is not really tested afaict, but for the sake of completeness let's fix this typo. * Add more target mappings for gcc to OpenBLAS * Fix funky libxsmm library order * fix libxc * cleanup dlaf cholesky * dirty water: dirty version working for H2O-32 * dlaf * make preffiy * Revert "make preffiy" This reverts commit d27b375. * revert fftw3 change * add some dlaf output * remove copies using new eigensolver api * port @msimberg improvements * clang formatting * add improvements suggested by @msimberg * rename cholesky_dlaf to dlaf * remove single-threades scope from cp2k, it is now in dlaf * general cleanup * clang format * further cleanup * remove unused single precision eigensolver * remove MKL-specific single threaded blas/lapack scope * use new dlaf C API * fix dlaf calls * improve cuSOLVER-stype integration * make cp2k compilable without dlaf * print pika binding * refactoring and cleanup * remove local grid creation/free * zero eigenvalues buffer * cleanup * add missing licence from c file * refactoring * cholesky wrapper * cholesky wrapper * add scalapack fallback and falback parameter dlaf_neigvec_min * make pretty * add unit test for dlaf * remove spurious file * fix usage of CP2K as a library * remove initialization and pika threads * add dlaf timing without upper to full * actually fix mpi * remove string utilities * prettify * Revert "prettify" This reverts commit cd1e89a. * cleanup: * remove redistribution * manual cleanup * prettify cmake * make pretty exluding dlaf.F * add some details to install and __DLAF so that make pretty does not complain * prettify install * more consistent cabort * remove intrinsic * Revert "remove intrinsic" This reverts commit 2458e00. * format doc * cleanup * revert some changes to MPI init * cleanup * prettify * remove redistribution * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit f7fd23c. * Revert "Revert "pretty-test"" This reverts commit b9a9879. * Revert "pretty-test" This reverts commit d582f3f. * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit b88b373. * pretty-test * remove snippet * add timers -- workaround for cp2k#3071 * prettify * doc cleanup * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * remove ugly workaround * cmake config * line wrap install * Update src/input_cp2k_global.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * gitignore * add guards * remove pika:print-bind in favour of environment variable * __dlaf * make pretty * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * actually fix cmake * fix cmake conflicts * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * remove ugly workaround * cmake config * line wrap install * Update src/input_cp2k_global.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * gitignore * add guards * remove pika:print-bind in favour of environment variable * __dlaf * make pretty * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * actually fix cmake * make pretty * Revert "MPI: Specify imported routines and constants with MPI_F08" This reverts commit aecd330. * Revert "Revert "MPI: Specify imported routines and constants with MPI_F08"" This reverts commit f224465. * fix MPI * initialize HIP/CUDA before MPI * initialize HIP/CUDA before MPI * better mpi init --------- Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
RMeli
added a commit
to RMeli/cp2k
that referenced
this pull request
Dec 1, 2023
* DLA-Future (#1) * More cmake fixes Signed-off-by: Dr. Mathieu Taillefumier <mathieu.taillefumier@free.fr> * Add dla-future support for cholesky Signed-off-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr> * More work on cmake * New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (cp2k#2511) in KS and Overlap matrix. * Regtesting: Fix DeprecationWarning * Docker: Do not flag slow tests in minimal build * PAO: Add equivariant parametrization * PAO: Use correct distribution in pao_calc_AB_equi * PAO: Add missing mp_sum to pao_calc_AB_equi * Regtesting: Fix issue with Python 3.6 * Consider target CPU in OpenBLAS toolchain build This should partially fix cp2k#2517 * Update track imag density (#6) * PAO: Fix unused parameter and CMake build * Keep compatibility with bash v3 * Add info for sourceable arch files and links to HowTos * Refactor allocations of imaginary parts for RTP (cp2k#2531) * unify allocation of imaginary parts of matrix_h_im and matrix_ks_im with their real counterparts * refactor allocations of imaginary parts for RTP * clean-up * More work on cmake * FIST: Add NequIP equivariant neural network potentials * FIST: Fix CMake build and conventions for NequIP * Remove unused parameters * Remove unused label from beta_gamma_psi.F * Toolchain: Add -Werror=unused-parameter and -Werror=unused-label * Docker: Fix typo in cmake variable and add check for warnings * Regtesting: Introduce tests/UNIT_TESTS file * Let nequip_unittest fail when libtorch is missing * Remove some more unused parameters * Regtesting: Add Valgrind option * Fix various simple Valgrind issues * update keyword descriptions for RTP * fix strings * Fix typo in arch/Linux-intel-x86_64.psmp Shared part is not really tested afaict, but for the sake of completeness let's fix this typo. * Add more target mappings for gcc to OpenBLAS * Fix funky libxsmm library order * fix libxc * cleanup dlaf cholesky * dirty water: dirty version working for H2O-32 * dlaf * make preffiy * Revert "make preffiy" This reverts commit d27b375. * revert fftw3 change * add some dlaf output * remove copies using new eigensolver api * port @msimberg improvements * clang formatting * add improvements suggested by @msimberg * rename cholesky_dlaf to dlaf * remove single-threades scope from cp2k, it is now in dlaf * general cleanup * clang format * further cleanup * remove unused single precision eigensolver * remove MKL-specific single threaded blas/lapack scope * use new dlaf C API * fix dlaf calls * improve cuSOLVER-stype integration * make cp2k compilable without dlaf * print pika binding * refactoring and cleanup * remove local grid creation/free * zero eigenvalues buffer * cleanup * add missing licence from c file * refactoring * cholesky wrapper * cholesky wrapper * add scalapack fallback and falback parameter dlaf_neigvec_min * make pretty * add unit test for dlaf * remove spurious file * fix usage of CP2K as a library * remove initialization and pika threads * add dlaf timing without upper to full * actually fix mpi * remove string utilities * prettify * Revert "prettify" This reverts commit cd1e89a. * cleanup: * remove redistribution * manual cleanup * prettify cmake * make pretty exluding dlaf.F * add some details to install and __DLAF so that make pretty does not complain * prettify install * more consistent cabort * remove intrinsic * Revert "remove intrinsic" This reverts commit 2458e00. * format doc * cleanup * revert some changes to MPI init * cleanup * prettify * remove redistribution * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit f7fd23c. * Revert "Revert "pretty-test"" This reverts commit b9a9879. * Revert "pretty-test" This reverts commit d582f3f. * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit b88b373. * pretty-test * remove snippet * add timers -- workaround for cp2k#3071 * prettify * doc cleanup * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * remove ugly workaround * cmake config * line wrap install * Update src/input_cp2k_global.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * gitignore * add guards * remove pika:print-bind in favour of environment variable * __dlaf * make pretty * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * actually fix cmake * fix cmake conflicts * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * remove ugly workaround * cmake config * line wrap install * Update src/input_cp2k_global.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * gitignore * add guards * remove pika:print-bind in favour of environment variable * __dlaf * make pretty * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * actually fix cmake * make pretty * Revert "MPI: Specify imported routines and constants with MPI_F08" This reverts commit aecd330. * Revert "Revert "MPI: Specify imported routines and constants with MPI_F08"" This reverts commit f224465. * fix MPI * initialize HIP/CUDA before MPI * initialize HIP/CUDA before MPI * better mpi init --------- Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
RMeli
added a commit
to RMeli/cp2k
that referenced
this pull request
Dec 11, 2023
* DLA-Future (#1) * More cmake fixes Signed-off-by: Dr. Mathieu Taillefumier <mathieu.taillefumier@free.fr> * Add dla-future support for cholesky Signed-off-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr> * More work on cmake * New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (cp2k#2511) in KS and Overlap matrix. * Regtesting: Fix DeprecationWarning * Docker: Do not flag slow tests in minimal build * PAO: Add equivariant parametrization * PAO: Use correct distribution in pao_calc_AB_equi * PAO: Add missing mp_sum to pao_calc_AB_equi * Regtesting: Fix issue with Python 3.6 * Consider target CPU in OpenBLAS toolchain build This should partially fix cp2k#2517 * Update track imag density (#6) * PAO: Fix unused parameter and CMake build * Keep compatibility with bash v3 * Add info for sourceable arch files and links to HowTos * Refactor allocations of imaginary parts for RTP (cp2k#2531) * unify allocation of imaginary parts of matrix_h_im and matrix_ks_im with their real counterparts * refactor allocations of imaginary parts for RTP * clean-up * More work on cmake * FIST: Add NequIP equivariant neural network potentials * FIST: Fix CMake build and conventions for NequIP * Remove unused parameters * Remove unused label from beta_gamma_psi.F * Toolchain: Add -Werror=unused-parameter and -Werror=unused-label * Docker: Fix typo in cmake variable and add check for warnings * Regtesting: Introduce tests/UNIT_TESTS file * Let nequip_unittest fail when libtorch is missing * Remove some more unused parameters * Regtesting: Add Valgrind option * Fix various simple Valgrind issues * update keyword descriptions for RTP * fix strings * Fix typo in arch/Linux-intel-x86_64.psmp Shared part is not really tested afaict, but for the sake of completeness let's fix this typo. * Add more target mappings for gcc to OpenBLAS * Fix funky libxsmm library order * fix libxc * cleanup dlaf cholesky * dirty water: dirty version working for H2O-32 * dlaf * make preffiy * Revert "make preffiy" This reverts commit d27b375. * revert fftw3 change * add some dlaf output * remove copies using new eigensolver api * port @msimberg improvements * clang formatting * add improvements suggested by @msimberg * rename cholesky_dlaf to dlaf * remove single-threades scope from cp2k, it is now in dlaf * general cleanup * clang format * further cleanup * remove unused single precision eigensolver * remove MKL-specific single threaded blas/lapack scope * use new dlaf C API * fix dlaf calls * improve cuSOLVER-stype integration * make cp2k compilable without dlaf * print pika binding * refactoring and cleanup * remove local grid creation/free * zero eigenvalues buffer * cleanup * add missing licence from c file * refactoring * cholesky wrapper * cholesky wrapper * add scalapack fallback and falback parameter dlaf_neigvec_min * make pretty * add unit test for dlaf * remove spurious file * fix usage of CP2K as a library * remove initialization and pika threads * add dlaf timing without upper to full * actually fix mpi * remove string utilities * prettify * Revert "prettify" This reverts commit cd1e89a. * cleanup: * remove redistribution * manual cleanup * prettify cmake * make pretty exluding dlaf.F * add some details to install and __DLAF so that make pretty does not complain * prettify install * more consistent cabort * remove intrinsic * Revert "remove intrinsic" This reverts commit 2458e00. * format doc * cleanup * revert some changes to MPI init * cleanup * prettify * remove redistribution * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit f7fd23c. * Revert "Revert "pretty-test"" This reverts commit b9a9879. * Revert "pretty-test" This reverts commit d582f3f. * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit b88b373. * pretty-test * remove snippet * add timers -- workaround for cp2k#3071 * prettify * doc cleanup * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * remove ugly workaround * cmake config * line wrap install * Update src/input_cp2k_global.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * gitignore * add guards * remove pika:print-bind in favour of environment variable * __dlaf * make pretty * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * actually fix cmake * fix cmake conflicts * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * remove ugly workaround * cmake config * line wrap install * Update src/input_cp2k_global.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * gitignore * add guards * remove pika:print-bind in favour of environment variable * __dlaf * make pretty * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * actually fix cmake * make pretty * Revert "MPI: Specify imported routines and constants with MPI_F08" This reverts commit aecd330. * Revert "Revert "MPI: Specify imported routines and constants with MPI_F08"" This reverts commit f224465. * fix MPI * initialize HIP/CUDA before MPI * initialize HIP/CUDA before MPI * better mpi init --------- Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
RMeli
added a commit
to RMeli/cp2k
that referenced
this pull request
Dec 11, 2023
* DLA-Future (#1) * More cmake fixes Signed-off-by: Dr. Mathieu Taillefumier <mathieu.taillefumier@free.fr> * Add dla-future support for cholesky Signed-off-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr> * More work on cmake * New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (cp2k#2511) in KS and Overlap matrix. * Regtesting: Fix DeprecationWarning * Docker: Do not flag slow tests in minimal build * PAO: Add equivariant parametrization * PAO: Use correct distribution in pao_calc_AB_equi * PAO: Add missing mp_sum to pao_calc_AB_equi * Regtesting: Fix issue with Python 3.6 * Consider target CPU in OpenBLAS toolchain build This should partially fix cp2k#2517 * Update track imag density (#6) * PAO: Fix unused parameter and CMake build * Keep compatibility with bash v3 * Add info for sourceable arch files and links to HowTos * Refactor allocations of imaginary parts for RTP (cp2k#2531) * unify allocation of imaginary parts of matrix_h_im and matrix_ks_im with their real counterparts * refactor allocations of imaginary parts for RTP * clean-up * More work on cmake * FIST: Add NequIP equivariant neural network potentials * FIST: Fix CMake build and conventions for NequIP * Remove unused parameters * Remove unused label from beta_gamma_psi.F * Toolchain: Add -Werror=unused-parameter and -Werror=unused-label * Docker: Fix typo in cmake variable and add check for warnings * Regtesting: Introduce tests/UNIT_TESTS file * Let nequip_unittest fail when libtorch is missing * Remove some more unused parameters * Regtesting: Add Valgrind option * Fix various simple Valgrind issues * update keyword descriptions for RTP * fix strings * Fix typo in arch/Linux-intel-x86_64.psmp Shared part is not really tested afaict, but for the sake of completeness let's fix this typo. * Add more target mappings for gcc to OpenBLAS * Fix funky libxsmm library order * fix libxc * cleanup dlaf cholesky * dirty water: dirty version working for H2O-32 * dlaf * make preffiy * Revert "make preffiy" This reverts commit d27b375. * revert fftw3 change * add some dlaf output * remove copies using new eigensolver api * port @msimberg improvements * clang formatting * add improvements suggested by @msimberg * rename cholesky_dlaf to dlaf * remove single-threades scope from cp2k, it is now in dlaf * general cleanup * clang format * further cleanup * remove unused single precision eigensolver * remove MKL-specific single threaded blas/lapack scope * use new dlaf C API * fix dlaf calls * improve cuSOLVER-stype integration * make cp2k compilable without dlaf * print pika binding * refactoring and cleanup * remove local grid creation/free * zero eigenvalues buffer * cleanup * add missing licence from c file * refactoring * cholesky wrapper * cholesky wrapper * add scalapack fallback and falback parameter dlaf_neigvec_min * make pretty * add unit test for dlaf * remove spurious file * fix usage of CP2K as a library * remove initialization and pika threads * add dlaf timing without upper to full * actually fix mpi * remove string utilities * prettify * Revert "prettify" This reverts commit cd1e89a. * cleanup: * remove redistribution * manual cleanup * prettify cmake * make pretty exluding dlaf.F * add some details to install and __DLAF so that make pretty does not complain * prettify install * more consistent cabort * remove intrinsic * Revert "remove intrinsic" This reverts commit 2458e00. * format doc * cleanup * revert some changes to MPI init * cleanup * prettify * remove redistribution * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit f7fd23c. * Revert "Revert "pretty-test"" This reverts commit b9a9879. * Revert "pretty-test" This reverts commit d582f3f. * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit b88b373. * pretty-test * remove snippet * add timers -- workaround for cp2k#3071 * prettify * doc cleanup * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * remove ugly workaround * cmake config * line wrap install * Update src/input_cp2k_global.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * gitignore * add guards * remove pika:print-bind in favour of environment variable * __dlaf * make pretty * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * actually fix cmake * fix cmake conflicts * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * remove ugly workaround * cmake config * line wrap install * Update src/input_cp2k_global.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * gitignore * add guards * remove pika:print-bind in favour of environment variable * __dlaf * make pretty * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * actually fix cmake * make pretty * Revert "MPI: Specify imported routines and constants with MPI_F08" This reverts commit aecd330. * Revert "Revert "MPI: Specify imported routines and constants with MPI_F08"" This reverts commit f224465. * fix MPI * initialize HIP/CUDA before MPI * initialize HIP/CUDA before MPI * better mpi init --------- Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
RMeli
added a commit
to RMeli/cp2k
that referenced
this pull request
Dec 12, 2023
* DLA-Future (#1) * More cmake fixes Signed-off-by: Dr. Mathieu Taillefumier <mathieu.taillefumier@free.fr> * Add dla-future support for cholesky Signed-off-by: Mathieu Taillefumier <mathieu.taillefumier@free.fr> * More work on cmake * New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks (cp2k#2511) in KS and Overlap matrix. * Regtesting: Fix DeprecationWarning * Docker: Do not flag slow tests in minimal build * PAO: Add equivariant parametrization * PAO: Use correct distribution in pao_calc_AB_equi * PAO: Add missing mp_sum to pao_calc_AB_equi * Regtesting: Fix issue with Python 3.6 * Consider target CPU in OpenBLAS toolchain build This should partially fix cp2k#2517 * Update track imag density (#6) * PAO: Fix unused parameter and CMake build * Keep compatibility with bash v3 * Add info for sourceable arch files and links to HowTos * Refactor allocations of imaginary parts for RTP (cp2k#2531) * unify allocation of imaginary parts of matrix_h_im and matrix_ks_im with their real counterparts * refactor allocations of imaginary parts for RTP * clean-up * More work on cmake * FIST: Add NequIP equivariant neural network potentials * FIST: Fix CMake build and conventions for NequIP * Remove unused parameters * Remove unused label from beta_gamma_psi.F * Toolchain: Add -Werror=unused-parameter and -Werror=unused-label * Docker: Fix typo in cmake variable and add check for warnings * Regtesting: Introduce tests/UNIT_TESTS file * Let nequip_unittest fail when libtorch is missing * Remove some more unused parameters * Regtesting: Add Valgrind option * Fix various simple Valgrind issues * update keyword descriptions for RTP * fix strings * Fix typo in arch/Linux-intel-x86_64.psmp Shared part is not really tested afaict, but for the sake of completeness let's fix this typo. * Add more target mappings for gcc to OpenBLAS * Fix funky libxsmm library order * fix libxc * cleanup dlaf cholesky * dirty water: dirty version working for H2O-32 * dlaf * make preffiy * Revert "make preffiy" This reverts commit d27b375. * revert fftw3 change * add some dlaf output * remove copies using new eigensolver api * port @msimberg improvements * clang formatting * add improvements suggested by @msimberg * rename cholesky_dlaf to dlaf * remove single-threades scope from cp2k, it is now in dlaf * general cleanup * clang format * further cleanup * remove unused single precision eigensolver * remove MKL-specific single threaded blas/lapack scope * use new dlaf C API * fix dlaf calls * improve cuSOLVER-stype integration * make cp2k compilable without dlaf * print pika binding * refactoring and cleanup * remove local grid creation/free * zero eigenvalues buffer * cleanup * add missing licence from c file * refactoring * cholesky wrapper * cholesky wrapper * add scalapack fallback and falback parameter dlaf_neigvec_min * make pretty * add unit test for dlaf * remove spurious file * fix usage of CP2K as a library * remove initialization and pika threads * add dlaf timing without upper to full * actually fix mpi * remove string utilities * prettify * Revert "prettify" This reverts commit cd1e89a. * cleanup: * remove redistribution * manual cleanup * prettify cmake * make pretty exluding dlaf.F * add some details to install and __DLAF so that make pretty does not complain * prettify install * more consistent cabort * remove intrinsic * Revert "remove intrinsic" This reverts commit 2458e00. * format doc * cleanup * revert some changes to MPI init * cleanup * prettify * remove redistribution * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit f7fd23c. * Revert "Revert "pretty-test"" This reverts commit b9a9879. * Revert "pretty-test" This reverts commit d582f3f. * pretty-test * pretty-test * pretty-test * pretty-test * Revert "pretty-test" This reverts commit b88b373. * pretty-test * remove snippet * add timers -- workaround for cp2k#3071 * prettify * doc cleanup * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * remove ugly workaround * cmake config * line wrap install * Update src/input_cp2k_global.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * gitignore * add guards * remove pika:print-bind in favour of environment variable * __dlaf * make pretty * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * actually fix cmake * fix cmake conflicts * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * Update src/fm/cp_dlaf_utils.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * remove ugly workaround * cmake config * line wrap install * Update src/input_cp2k_global.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * gitignore * add guards * remove pika:print-bind in favour of environment variable * __dlaf * make pretty * Update src/fm/cp_fm_dlaf_api.F Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi> * actually fix cmake * make pretty * Revert "MPI: Specify imported routines and constants with MPI_F08" This reverts commit aecd330. * Revert "Revert "MPI: Specify imported routines and constants with MPI_F08"" This reverts commit f224465. * fix MPI * initialize HIP/CUDA before MPI * initialize HIP/CUDA before MPI * better mpi init --------- Co-authored-by: Mikael Simberg <mikael.simberg@iki.fi>
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New Keyword: MIN_PAIR_LIST_RADIUS can be used to force non-zero blocks in overlap and KS matrix.