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Merge branch 'release-2.1.0-rc18'
2 parents d2dfe6e + 76ac4ba commit 9243ed1

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‎.ci/daint.cscs.ch/Jenkinsfile

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Original file line numberDiff line numberDiff line change
@@ -38,11 +38,11 @@ pipeline {
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run_batch("0:30:00", "cray", "build")
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}
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}
41-
stage('test') {
42-
steps {
43-
run_batch("1:00:00", "cray", "test")
44-
}
45-
}
41+
// stage('test') {
42+
// steps {
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// run_batch("1:00:00", "cray", "test")
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// }
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// }
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}
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}
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stage("GNU") {

‎.cmake-format.py

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@@ -0,0 +1,3 @@
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# flake8: noqa
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with section("format"):
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separate_ctrl_name_with_space = True

‎.cp2k/Makefile

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Original file line numberDiff line numberDiff line change
@@ -59,6 +59,8 @@ SRCDIR := $(DBCSRHOME)/src
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TESTSDIR := $(DBCSRHOME)/tests
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INCLUDEMAKE :=
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62+
PYTHON := /usr/bin/env python3
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# Default Target ============================================================
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LIBNAME := dbcsr
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LIBRARY := lib$(LIBNAME)
@@ -228,10 +230,10 @@ clean:
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229231
# Libsmm_acc stuff ==========================================================
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$(LIBSMM_ACC_ABS_DIR)/parameters.h: $(LIBSMM_ACC_ABS_DIR)/generate_parameters.py $(wildcard $(LIBSMM_ACC_ABS_DIR)/parameters_*.txt)
231-
cd $(LIBSMM_ACC_ABS_DIR); ./generate_parameters.py --gpu_version=$(GPUVER)
233+
cd $(LIBSMM_ACC_ABS_DIR); $(PYTHON) generate_parameters.py --gpu_version=$(GPUVER)
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$(LIBSMM_ACC_ABS_DIR)/smm_acc_kernels.h: $(LIBSMM_ACC_ABS_DIR)/generate_kernels.py $(wildcard $(LIBSMM_ACC_ABS_DIR)/kernels/*.h)
234-
cd $(LIBSMM_ACC_ABS_DIR); ./generate_kernels.py
236+
cd $(LIBSMM_ACC_ABS_DIR); $(PYTHON) generate_kernels.py
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# automatic dependency generation ===========================================
@@ -244,10 +246,10 @@ endif
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makedep: $(ALL_SRC_FILES) $(ALL_PKG_FILES) dirs
245247
ifeq ($(LD_SHARED),)
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@echo "Removing stale archives ... "
247-
@$(DBCSRCP2K)/check_archives.py $(firstword $(AR)) $(SRCDIR) $(LIBDIR)
249+
@$(PYTHON) $(DBCSRCP2K)/check_archives.py $(firstword $(AR)) $(SRCDIR) $(LIBDIR)
248250
endif
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@echo "Resolving dependencies ... "
250-
@$(DBCSRCP2K)/makedep.py $(OBJDIR)/all.dep dbcsr $(MODDEPS) $(MAKEDEPMODE) $(ARCHIVE_EXT) $(SRCDIR) $(OBJ_SRC_FILES)
252+
@$(PYTHON) $(DBCSRCP2K)/makedep.py $(OBJDIR)/all.dep dbcsr $(MODDEPS) $(MAKEDEPMODE) $(ARCHIVE_EXT) $(SRCDIR) $(OBJ_SRC_FILES)
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# on stage 2, load the rules generated by makedep.py
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ifeq ($(INCLUDE_DEPS), true)
@@ -275,7 +277,7 @@ vpath %.cpp $(ALL_SRC_DIRS)
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FYPPFLAGS ?= -n
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%.o: %.F
278-
$(FYPPEXE) $(FYPPFLAGS) $< $*.F90
280+
$(PYTHON) $(FYPPEXE) $(FYPPFLAGS) $< $*.F90
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$(FC) -c $(FCFLAGS) -D__SHORT_FILE__="\"$(notdir $<)\"" -I'$(dir $<)' -I'$(SRCDIR)' $*.F90 $(FCLOGPIPE)
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%.mod: %.o

‎.cp2k/check_archives.py

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@@ -1,12 +1,11 @@
1-
#!/usr/bin/env python
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#!/usr/bin/env python3
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# -*- coding: utf-8 -*-
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"""
44
Check that a static archive contains only the objects specified in the PACKAGES files.
55
"""
66

77
# author: Ole Schuett
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9-
from __future__ import print_function
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import subprocess
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import os

‎.cp2k/makedep.py

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@@ -1,4 +1,4 @@
1-
#!/usr/bin/env python
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#!/usr/bin/env python3
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# -*- coding: utf-8 -*-
33

44
import re

‎.cp2k/test_makedep.py

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@@ -1,11 +1,9 @@
1-
#!/usr/bin/env python
1+
#!/usr/bin/env python3
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# -*- coding: utf-8 -*-
33
"""
44
Unittests for the makedep.py script
55
"""
66

7-
from __future__ import absolute_import
8-
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import unittest
108
import tempfile
119
import shutil

‎.git-blame-ignore-revs

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@@ -0,0 +1,18 @@
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# git commit hashes with whitespace/reformatting changes only
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# Make git-blame use this file by running:
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# git config blame.ignoreRevsFile .git-blame-ignore-revs
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21f91d84e3cda3eaf838a3b510077c9e01c8aeb8
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fcfa8ae3551ae0d3517db59cbc3ebaea0dccc967
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53891420300f402fd70afcbfb00e1b21024040d3
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e948f9db58989f081fa0b4e4e4236e06b5566364
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972f09eb17c021c4970ddbd08596869b43e88a33
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8e647643ad149d2b886c74db1d50376066d65483
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8ebeab6fd522ec54e89ab7c6dd14bae36efc8d67
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3169190d69019d1221b1fee92e35d2501479f403
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df7ea8fb053b17a0bb6f9c3b243652395cf9dbe7
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224479c43e58305d2da2f41eff727baca5ef72c8
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f4d6abdf94381392a496e736c8684f06664bd9e5
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e8e1fe118ce19e6e6942405baeae2f96dbd620cb
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fa1838a1e4ae03b87c3c1e4b37ba4dc2b97d75ae
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65f3f47c78c51548bb84332f239b79e6c0094d6f

‎.github/workflows/doc-generation.yml

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@@ -15,13 +15,8 @@ jobs:
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steps:
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- uses: actions/checkout@v2
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- name: Checkout submodules
20-
shell: bash
21-
run: |
22-
auth_header="$(git config --local --get http.https://github.com/.extraheader)"
23-
git submodule sync --recursive
24-
git -c "http.extraheader=$auth_header" -c protocol.version=2 submodule update --init --force --recursive --depth=1
18+
with:
19+
submodules: true
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- name: Configure
2722
run: |
@@ -40,7 +35,7 @@ jobs:
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touch build/doc/.nojekyll
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- name: Setup SSH agent 🔑
43-
uses: webfactory/ssh-agent@v0.2.0
38+
uses: webfactory/ssh-agent@v0.4.1
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with:
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ssh-private-key: ${{ secrets.SSH_DEPLOY_KEY }}
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‎.github/workflows/release.yml

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@@ -13,13 +13,8 @@ jobs:
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steps:
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- uses: actions/checkout@v2
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- name: Checkout submodules
18-
shell: bash
19-
run: |
20-
auth_header="$(git config --local --get http.https://github.com/.extraheader)"
21-
git submodule sync --recursive
22-
git -c "http.extraheader=$auth_header" -c protocol.version=2 submodule update --init --force --recursive --depth=1
16+
with:
17+
submodules: true
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- name: Configure
2520
run: |

‎.github/workflows/testing-gcc.yml

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@@ -14,19 +14,15 @@ jobs:
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steps:
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- uses: actions/checkout@v2
17-
18-
- name: Checkout submodules
19-
shell: bash
20-
run: |
21-
auth_header="$(git config --local --get http.https://github.com/.extraheader)"
22-
git submodule sync --recursive
23-
git -c "http.extraheader=$auth_header" -c protocol.version=2 submodule update --init --force --recursive --depth=1
17+
with:
18+
submodules: true
2419

2520
- name: Configure
2621
run: |
2722
mkdir -p build
2823
cd build
2924
cmake -G Ninja \
25+
-DCMAKE_BUILD_TYPE=Debug \
3026
-DUSE_MPI=OFF \
3127
-DUSE_OPENMP=ON \
3228
-DUSE_SMM=blas \

‎.github/workflows/testing-linux.yml

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@@ -7,6 +7,9 @@ on:
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pull_request:
88

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jobs:
10+
##################################################################################
11+
# Run pre-commit
12+
##################################################################################
1013
pre-commit:
1114
runs-on: ubuntu-latest
1215
container:
@@ -17,6 +20,9 @@ jobs:
1720
run:
1821
pre-commit run --all-files || ( git status --short ; git diff ; exit 1 )
1922

23+
##################################################################################
24+
# Build and test on linux, no accelerator
25+
##################################################################################
2026
build-and-test:
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runs-on: ubuntu-latest
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container:
@@ -34,13 +40,8 @@ jobs:
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steps:
3642
- uses: actions/checkout@v2
37-
38-
- name: Checkout submodules
39-
shell: bash
40-
run: |
41-
auth_header="$(git config --local --get http.https://github.com/.extraheader)"
42-
git submodule sync --recursive
43-
git -c "http.extraheader=$auth_header" -c protocol.version=2 submodule update --init --force --recursive --depth=1
43+
with:
44+
submodules: true
4445

4546
- name: Configure
4647
run: |
@@ -72,7 +73,38 @@ jobs:
7273
uses: codecov/codecov-action@v1
7374
with:
7475
file: build/coverage.info
75-
yml: .codecov.yml
76+
flags: unittests,${{ matrix.use_mpi == 'MPI=ON' && 'with-mpi' || 'without-mpi' }},${{ matrix.use_openmp == 'OPENMP=ON' && 'with-openmp' || 'without-openmp' }},${{ matrix.use_smm == 'SMM=blas' && 'with-blas' || 'with-libxsmm' }}
77+
name: dbcsr-unittests-${{ matrix.use_mpi }}-${{ matrix.use_openmp }}-${{ matrix.use_smm }}-cpu-only
7678
fail_ci_if_error: true
7779

80+
##################################################################################
81+
# Build on ROCm
82+
##################################################################################
83+
build-on-rocm:
84+
runs-on: ubuntu-latest
85+
container:
86+
image: shoshijak/build-env-rocm:1.0
87+
88+
strategy:
89+
matrix:
90+
use_openmp: [OPENMP=ON, OPENMP=OFF]
91+
92+
steps:
93+
- uses: actions/checkout@v2
94+
with:
95+
submodules: true
96+
97+
- name: Configure
98+
run: |
99+
mkdir -p build
100+
cd build
101+
cmake -G Ninja \
102+
-DCMAKE_BUILD_TYPE=Release \
103+
-DUSE_${{ matrix.use_openmp }} \
104+
-DUSE_HIP=ON \
105+
-DWITH_GPU=Mi50 \
106+
..
107+
- name: Build
108+
run: cmake --build build -- --verbose
109+
78110
# vim: set ts=2 sw=2 tw=0 :

‎.pre-commit-config.yaml

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@@ -9,26 +9,43 @@ repos:
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hooks:
1010
- id: black
1111
- repo: https://gitlab.com/pycqa/flake8
12-
rev: 3.7.9
12+
rev: 3.8.4
1313
hooks:
1414
- id: flake8
15+
exclude: >-
16+
(?x)^(
17+
.cp2k/.*|
18+
)$
1519
- repo: https://github.com/pre-commit/pre-commit-hooks
16-
rev: v2.5.0
20+
rev: v3.2.0
1721
hooks:
1822
- id: check-ast
1923
- id: check-yaml
2024
- repo: https://github.com/pseewald/fprettify
2125
rev: v0.3.6
2226
hooks:
2327
- id: fprettify
28+
- repo: https://github.com/cheshirekow/cmake-format-precommit
29+
rev: v0.6.13
30+
hooks:
31+
- id: cmake-format
32+
exclude: >-
33+
(?x)^(
34+
cmake/(CheckFortranSourceRuns|CompilerConfiguration|Find(BLAS|LAPACK)|GetGitRevisionDescription).cmake|
35+
)$
2436
- repo: local
2537
hooks:
2638
- id: check-header
2739
name: check file headers
2840
entry: ./.pre-commit/check_header.py --verbose
2941
language: script
3042
types: [text]
31-
exclude: '^(tools|.cp2k)/'
43+
exclude: >-
44+
(?x)^(
45+
tools/.*|
46+
.cp2k/.*|
47+
.cmake-format.py|
48+
)$
3249
- id: check-doxygen-tags
3350
name: no doxygen tags present
3451
entry: '^\s*!>'

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