make it possible to maintain out-of-tree arch files by dev-zero · Pull Request #6 · cp2k/cp2k

dev-zero · 2018-10-03T13:05:58Z

No description provided.

oschuett

LGTM

oschuett · 2018-10-03T13:22:16Z

Unfortunately, the checks take a bit longer this time because they collided with the daily 12 UTC jobs. In the future I'll increase the quotas.

alazzaro · 2018-10-03T13:24:43Z

@dev-zero Could you remove all the SVN stuff in do_regtest?

dev-zero · 2018-10-03T14:19:43Z

@alazzaro not right now, but I opened another issue for that

HFXK: refactoring & cleanup

* More work on cmake * Fix funky libxsmm library order * Fix naming conventions * fix namespace name * Fix libxc include (#6) * Fix cosma * make pretty * Add MPI08 support. Minor cleanups --------- Co-authored-by: Rocco Meli <r.meli@bluemail.ch>

@msimberg

* 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

@msimberg

* 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

@msimberg

* 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

@msimberg

* 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

@msimberg

* 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

@msimberg

* 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

@msimberg

* 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>

dev-zero added 2 commits October 3, 2018 14:31

Makefile: define ARCHDIR for out-of tree arch files

70d6f7a

do_regtest: introduce -archdir flag to set ARCHDIR

ecf0614

dev-zero self-assigned this Oct 3, 2018

dev-zero requested review from alazzaro and oschuett October 3, 2018 13:05

oschuett approved these changes Oct 3, 2018

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alazzaro approved these changes Oct 3, 2018

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dev-zero merged commit c4edbf4 into cp2k:master Oct 3, 2018

mtaillefumier mentioned this pull request Dec 5, 2019

SIRIUS crashes in cublasCreate #668

Closed

dev-zero referenced this pull request in dev-zero/cp2k Aug 18, 2020

Merge pull request #6 from dev-zero/HFXK

80e69ac

HFXK: refactoring & cleanup

mtaillefumier mentioned this pull request Dec 9, 2020

Spurious runtime failures with Farming and SIRIUS #1211

Closed

dev-zero mentioned this pull request Dec 11, 2020

Add support for libvori and the BQB file format #1208

Merged

alas-go mentioned this pull request Feb 24, 2021

abort when parsing command line arguments #1376

Closed

mtaillefumier mentioned this pull request Mar 16, 2021

Cleanup and a small improvements for the gpu backend #1421

Merged

ducryf mentioned this pull request Jul 29, 2021

crash with PRECONDITIONER FULL_ALL and ROTATION .True. #1611

Closed

fstein93 pushed a commit that referenced this pull request Jan 23, 2023

Update track imag density (#6)

5e06bd5

mtaillefumier referenced this pull request in mtaillefumier/cp2k Jan 27, 2023

Update track imag density (#6)

2e81e6f

glb96 mentioned this pull request Feb 13, 2023

Implementation of the NVPT for APTs and AATs in velocity form #2568

Merged

JWilhelm mentioned this pull request Aug 16, 2023

fix coding conventions (dashboard) #2928

Merged

lukasbaldauf mentioned this pull request Feb 14, 2024

Segmentation fault with amber parameter files for small systems #3269

Closed

jakobcasa mentioned this pull request Jul 2, 2024

Fortran runtime error: Bad value during floating point read using cubecruncher.x #3524

Closed

PhelanShao mentioned this pull request Aug 8, 2024

Errors When Enabling DeepMD Option During CP2K(2024.2) Installation with Toolchain #3615

Closed

Pavel555-star mentioned this pull request Nov 9, 2024

BASIS_SET_FILE keyword unknown #3768

Closed

dantekey mentioned this pull request Nov 26, 2025

CP2K 2025.2 + GFN2-xTB geometry optimization segfault in mulliken.F:776 (tblite interface) #4559

Open

DaedalusFlying mentioned this pull request Feb 3, 2026

Segmentation fault when combining GFN2-xTB (via TBLite) with Orbital Transformation (OT) #4772

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make it possible to maintain out-of-tree arch files#6

make it possible to maintain out-of-tree arch files#6
dev-zero merged 2 commits intocp2k:masterfrom
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