Merge branch 'release-3.1.0-rc7'

cp2k · Mar 9, 2020 · 557be52 · 557be52
2 parents 9281580 + 50d2f99
commit 557be52
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Showing 17 changed files with 26 additions and 21 deletions.
diff --git a/.travis.yml b/.travis.yml
@@ -81,7 +81,7 @@ jobs:  # the following jobs inherit only the first OS
     - provider: releases
       token:  # encrypted token of the `dbcsr` GitHub service user
         secure: 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
-      cleanup: true
+      cleanup: false
       file_glob: true
       file: dist/*
       draft: true
@@ -94,7 +94,7 @@ jobs:  # the following jobs inherit only the first OS
     - provider: pages
       token:  # encrypted token of the `dbcsr` GitHub service user
         secure: ID+AX1LOPs+BRGpZiYgP0H9gvOBF/a/o1tNUNDY7Mbo6uShpwVcmYxpqW/2zbWrHXeG4TNZEATED2Yw1nSSp0wj7z/t6ScDuttvYwuN8AExauW7y4WrU5o3qGCGuc9ClDmj3lnQsjqjkmFkqZasmnh2MKHldcDM5cluNs1o/48a/nJ55TEsplKvsPn6gzi+XIs0zY/yIFEZxWEeXs7SlR3Jr+0nDMBHdllnEV/AxdQGQ7y2w6sXN26B7PZNM97kQ8qBGUPnnj41vHtAvT1rGu/N7TcRu+P0n9JmPtC+ZpzBNU8RfI0YJgFOjhORP9gwUNrwNSLZBqJECo2+s6QhjZ7x+UVF9CBQePUnRPJxMjkFVKqfykd7NtREaFJiwwfcWXSq7naVj1n4aNN19jO1myeSP/4WAGMBmEHXSlaDj1jqyaijwPC9YxVeMovTwlDdg0Iv/ZsjE4+MFcgyUU8f0h5x94gbsxgmKPUMaQeuMhdw41wAQm0KcDANwWNyiiGiyw5h0QJcjvg1/HDsrfID0vgqXXMXCfbLEMwpJLWj8F5Htc/D2gGfvepLy9+chqGF/53ntpTPEkF9V1f8ke6QZv7cJhi7U7IOmxWE6OFObPB1auT6g+Got10zkzNDWulk7g6thIFZlarpYqVKUWMfhb3i0ndJLk24L6iJhRuxtp90=
-      cleanup: true
+      cleanup: false
       keep_history: true
       local_dir: build/doc/
       on:
@@ -160,7 +160,7 @@ after_success:
   - cd "${TRAVIS_BUILD_DIR}"
   # macOS needs `--gcov-tool /usr/local/bin/gcov-?`, but even then I couldn't make the Coverage run work
   - |
-    if [ "$TRAVIS_OS_NAME" = "linux" ] ; then
+    if [ "$TRAVIS_OS_NAME" = "linux" && ! -z "$TRAVIS_TAG" ] ; then
       cd build
       cmake --build . -- cov-info
       bash <(curl -s https://codecov.io/bash) -f coverage.info || echo "Codecov did not collect coverage reports"

diff --git a/CONTRIBUTING.md b/CONTRIBUTING.md
@@ -25,5 +25,6 @@ Please make sure that you follow the following code conventions (based on [CP2K
 9. Avoid to use `STOP`. Prefer the DBCSR error handlers: `DBCSR_WARN`, `DBCSR_ABORT`, `DBCSR_ASSERT`.
 10. Each preprocessor flag should start with two underscores and be documented in the [documentation](./docs/guide/3-developer-guide/3-programming/1-overview/index.md#list-of-macros-used-in-the-code).
 11. All routines in the API must start with the `dbcsr_` namespace. For submodules API (e.g. [DBCSR Tensors](./src/tensors)), each function has to start with the `dbcsr_<unique ID of the submodule>_` namespace.
+12. If you are including files (i.e. macro `#include`), note that the base directory is `src`, please use relative path to it (e.g. `#include "base/dbcsr_base_uses.f90"` instead of `#include "../base/dbcsr_base_uses.f90"`).
 
 **Most important, please avoid committing dead code and useless comments!**
diff --git a/DBCSR.md b/DBCSR.md
@@ -10,8 +10,7 @@ github: https://github.com/cp2k/dbcsr/blob/master/AUTHORS
 fpp_extensions: F
 fixed_extensions:
 extensions: F
-include: ./src
-         ./src/base
+include: ../src
 predocmark: >
 media_dir: @CMAKE_SOURCE_DIR@/docs/media
 md_base_dir: @CMAKE_SOURCE_DIR@

diff --git a/VERSION b/VERSION
@@ -1,6 +1,6 @@
 MAJOR = 2
 MINOR = 1
-PATCH = 0-rc6
+PATCH = 0-rc7
 # A specific DATE (YYYY-MM-DD) fixes an official release, otherwise
 # it is considered Development version.
 DATE  =
diff --git a/examples/dbcsr_example_3.cpp b/examples/dbcsr_example_3.cpp
@@ -29,7 +29,7 @@ std::vector<int> random_dist(int dist_size, int nbins)
     for(int i=0; i < dist_size; i++)
         dist[i] = (nbins-i+1) % nbins;
 
-    return std::move(dist);
+    return dist;
 }
 
 

diff --git a/src/base/dbcsr_machine_internal.F b/src/base/dbcsr_machine_internal.F
@@ -10,6 +10,6 @@
 MODULE dbcsr_machine_internal
 
 ! use POSIX per default
-#include "dbcsr_machine_posix.f90"
+#include "base/dbcsr_machine_posix.f90"
 
 END MODULE dbcsr_machine_internal
diff --git a/src/core/dbcsr_list.fypp b/src/core/dbcsr_list.fypp
@@ -31,7 +31,7 @@ $:", ".join(['list_'+t+'_type', 'list_'+t+'_init', 'list_'+t+'_push', 'list_'+t+
 
 #:def list_body(valuetype, valuetype_in, valuetype_out, value_assign)
 
-#include "../base/dbcsr_base_uses.f90"
+#include "base/dbcsr_base_uses.f90"
 IMPLICIT NONE
 PRIVATE
 

diff --git a/src/mm/dbcsr_mm_cannon.F b/src/mm/dbcsr_mm_cannon.F
@@ -842,7 +842,7 @@ SUBROUTINE multiply_cannon(left_set, right_set, product_matrix, &
       INTEGER, PARAMETER                                 :: idata = 1, ileft = 0, imeta = 2, &
                                                             iright = 2, M_L = 2, M_P = 1, M_R = 3
 
-      INTEGER :: data_type, data_type_byte, grp, handle, handle2, handle3, i, ithread, &
+      INTEGER :: data_type, data_type_byte, grp, handle, handle1, handle2, handle3, i, ithread, &
                  left_col_image, left_col_mult, left_col_nimages, left_dst_icol, left_dst_irow, &
                  left_dst_p, left_dst_pcol, left_dst_prow, left_dst_vcol, left_dst_vrow, left_max_nblks, &
                  left_max_nze, left_myfirstvcol, left_myfirstvrow, left_mypcol, left_myprow, left_npcols, &
@@ -1326,7 +1326,9 @@ SUBROUTINE multiply_cannon(left_set, right_set, product_matrix, &
       ! In the first loop iteration, the data is fetched from the
       ! sources. In the remaining iterations, the data are exchanged
       ! among neighbors.  In the last loop only calculations take place.
-
+      !
+      CALL timeset(routineN//"_loop", handle1)
+      !
       grouped_k_index: DO metronome = 0, nvirt_k - 1
          ! Wait for right matrix transfer completion. Wait in all but
          ! the first loop iteration.
@@ -1626,7 +1628,7 @@ SUBROUTINE multiply_cannon(left_set, right_set, product_matrix, &
 
 !$OMP PARALLEL DEFAULT (NONE) &
 !$OMP SHARED (left_buffer_calc, right_buffer_calc, &
-!$OMP         v_ki_left, v_ki_right, handle2, &
+!$OMP         v_ki_left, v_ki_right, handle2, handle3, &
 !$OMP         product_matrix, multrec,&
 !$OMP         filter_eps, right_norms, left_norms, row_max_epss, &
 !$OMP         keep_sparsity,threads_finished, &
@@ -1651,8 +1653,10 @@ SUBROUTINE multiply_cannon(left_set, right_set, product_matrix, &
                                         k_sizes=k_sizes)
 
          IF (metronome == nvirt_k - 1) THEN
+            CALL timeset(routineN//"_multrec_finalize", handle3)
             CALL dbcsr_mm_multrec_finalize(multrec(ithread)%p)
             DEALLOCATE (multrec(ithread)%p)
+            CALL timestop(handle3)
          ENDIF
 
 !$OMP ATOMIC
@@ -1691,6 +1695,7 @@ SUBROUTINE multiply_cannon(left_set, right_set, product_matrix, &
          ENDIF
 
       ENDDO grouped_k_index
+      CALL timestop(handle1)
       CALL m_memory(mem)
       max_memory = MAX(max_memory, REAL(mem))
 

diff --git a/src/tas/dbcsr_tas_base.F b/src/tas/dbcsr_tas_base.F
@@ -49,7 +49,7 @@ MODULE dbcsr_tas_base
       default_string_length, int_8, real_8, real_4
    USE dbcsr_mpiwrap, ONLY: &
       mp_cart_rank, mp_environ, mp_sum, mp_max
-#include "../base/dbcsr_base_uses.f90"
+#include "base/dbcsr_base_uses.f90"
 
    IMPLICIT NONE
    PRIVATE

diff --git a/src/tas/dbcsr_tas_global.F b/src/tas/dbcsr_tas_global.F
@@ -15,7 +15,7 @@ MODULE dbcsr_tas_global
    !! function objects, leaving up to the caller how to efficiently store global data.
 
    USE dbcsr_kinds, ONLY: int_8
-#include "../base/dbcsr_base_uses.f90"
+#include "base/dbcsr_base_uses.f90"
 
    IMPLICIT NONE
    PRIVATE

diff --git a/src/tas/dbcsr_tas_mm.F b/src/tas/dbcsr_tas_mm.F
@@ -57,7 +57,7 @@ MODULE dbcsr_tas_mm
    USE dbcsr_dist_methods, ONLY: dbcsr_distribution_new
    USE dbcsr_methods, ONLY: &
       dbcsr_mp_release, dbcsr_release, dbcsr_distribution_release, dbcsr_get_nze
-#include "../base/dbcsr_base_uses.f90"
+#include "base/dbcsr_base_uses.f90"
 
    IMPLICIT NONE
    PRIVATE

diff --git a/src/tas/dbcsr_tas_reshape_ops.F b/src/tas/dbcsr_tas_reshape_ops.F
@@ -54,7 +54,7 @@ MODULE dbcsr_tas_reshape_ops
       mp_alltoall, mp_environ, mp_isend, mp_irecv, mp_waitall
    USE dbcsr_tas_util, ONLY: &
       swap, index_unique
-#include "../base/dbcsr_base_uses.f90"
+#include "base/dbcsr_base_uses.f90"
 
    IMPLICIT NONE
    PRIVATE

diff --git a/src/tas/dbcsr_tas_split.F b/src/tas/dbcsr_tas_split.F
@@ -25,7 +25,7 @@ MODULE dbcsr_tas_split
       mp_bcast, mp_cart_create, mp_comm_dup, mp_comm_free, mp_comm_split_direct, mp_dims_create, mp_environ
    USE dbcsr_kinds, ONLY: &
       real_8
-#include "../base/dbcsr_base_uses.f90"
+#include "base/dbcsr_base_uses.f90"
 
    IMPLICIT NONE
    PRIVATE

diff --git a/src/tas/dbcsr_tas_test.F b/src/tas/dbcsr_tas_test.F
@@ -44,7 +44,7 @@ MODULE dbcsr_tas_test
    USE dbcsr_operations, ONLY: dbcsr_maxabs, &
                                dbcsr_add
    USE dbcsr_transformations, ONLY: dbcsr_complete_redistribute
-#include "../base/dbcsr_base_uses.f90"
+#include "base/dbcsr_base_uses.f90"
 
    IMPLICIT NONE
    PRIVATE

diff --git a/src/tas/dbcsr_tas_types.F b/src/tas/dbcsr_tas_types.F
@@ -17,7 +17,7 @@ MODULE dbcsr_tas_types
       dbcsr_distribution_obj, dbcsr_iterator, dbcsr_type
    USE dbcsr_kinds, ONLY: int_8
    USE dbcsr_data_types, ONLY: dbcsr_scalar_type
-#include "../base/dbcsr_base_uses.f90"
+#include "base/dbcsr_base_uses.f90"
 
    IMPLICIT NONE
    PRIVATE

diff --git a/src/tas/dbcsr_tas_util.F b/src/tas/dbcsr_tas_util.F
@@ -19,7 +19,7 @@ MODULE dbcsr_tas_util
    USE dbcsr_mpiwrap, ONLY: mp_cart_rank, &
                             mp_environ
    USE dbcsr_index_operations, ONLY: dbcsr_sort_indices
-#include "../base/dbcsr_base_uses.f90"
+#include "base/dbcsr_base_uses.f90"
 
    IMPLICIT NONE
    PRIVATE

diff --git a/src/utils/dbcsr_toollib.F b/src/utils/dbcsr_toollib.F
@@ -17,7 +17,7 @@ MODULE dbcsr_toollib
    USE dbcsr_kinds, ONLY: int_4, &
                           int_8, &
                           real_8
-#include "../base/dbcsr_base_uses.f90"
+#include "base/dbcsr_base_uses.f90"
 
 !$ USE OMP_LIB, ONLY: omp_get_max_threads, omp_get_thread_num, omp_get_num_threads