Merge branch 'master' into 'release'

Release of Amolqc 8.0.0 (Lithium) See merge request luechow-group/Amolqc!18
luechow-group · Dec 1, 2022 · 80f7e45 · 80f7e45
2 parents 4e38cfb + fb228d5
commit 80f7e45
Show file tree

Hide file tree

Showing 284 changed files with 11,602 additions and 5,228 deletions.
diff --git a/.gitignore b/.gitignore
@@ -31,13 +31,6 @@ sftp-config.json
 *.o
 *.pyc
 
-# make
-mod
-bin
-*depends.mk
-make/config.mk
-configs/*.mk
-
 # cmake
 build*
 cmake-build*

diff --git a/.gitlab-ci.yml b/.gitlab-ci.yml
@@ -1,5 +1,3 @@
-image: registry.git.rwth-aachen.de/luechow-group/amolqc:combined
-
 variables:
   GIT_SUBMODULE_STRATEGY: recursive
 
@@ -10,122 +8,203 @@ stages:
 before_script:
   - export AMOLQC=/builds/luechow-group/Amolqc
 
-GNU parallel build:
+
+GNU serial build:
+  image: registry.git.rwth-aachen.de/luechow-group/amolqc/gnu:11.3.0
   stage: build
   script:
-  - ./configure.sh openmpi_lapack.cmake
-  - mkdir -p cmake-build-gnu-parallel
-  - cd cmake-build-gnu-parallel
-  - cmake ..
-  - make -j4
-  - chown -R user ../cmake-build-gnu-parallel
+    - ./configure.sh serial_gnu.cmake
+    - mkdir -p cmake-build-gnu-serial
+    - cd cmake-build-gnu-serial
+    - cmake ..
+    - make -j 12
   cache:
-    key: "$CI_COMMIT_REF_SLUG-gnu-parallel"
+    key: "$CI_COMMIT_REF_SLUG-gnu-serial"
     paths:
-    - cmake-build-gnu-parallel/
+      - cmake-build-gnu-serial/
     policy: pull-push
 
-GNU parallel test:
+GNU serial test:
+  image: registry.git.rwth-aachen.de/luechow-group/amolqc/gnu:11.3.0
   stage: test
-  dependencies:
-  - GNU parallel build
+  needs: ["GNU serial build"]
   script:
-  - cd cmake-build-gnu-parallel
-  - su user -c "ctest -E StatisticsTests --output-on-failure -j2"
+    - cd cmake-build-gnu-serial
+    - ctest -E StatisticsTests -L Amolqc --output-on-failure -j 12
   cache:
-    key: "$CI_COMMIT_REF_SLUG-gnu-parallel"
+    key: "$CI_COMMIT_REF_SLUG-gnu-serial"
     paths:
-    - cmake-build-gnu-parallel/
+      - cmake-build-gnu-serial/
     policy: pull
 
-
-GNU serial build:
+GNU parallel build:
+  image: registry.git.rwth-aachen.de/luechow-group/amolqc/gnu:11.3.0
   stage: build
   script:
-  - ./configure.sh serial_gnu.cmake
-  - mkdir -p cmake-build-gnu-serial
-  - cd cmake-build-gnu-serial
+  - ./configure.sh openmpi.cmake
+  - mkdir -p cmake-build-gnu-parallel
+  - cd cmake-build-gnu-parallel
   - cmake ..
-  - make -j4
+  - make -j 12
   cache:
-    key: "$CI_COMMIT_REF_SLUG-gnu-serial"
+    key: "$CI_COMMIT_REF_SLUG-gnu-parallel"
     paths:
-    - cmake-build-gnu-serial/
+    - cmake-build-gnu-parallel/
     policy: pull-push
 
-GNU serial test:
+GNU parallel test:
+  image: registry.git.rwth-aachen.de/luechow-group/amolqc/gnu:11.3.0
   stage: test
-  dependencies:
-  - GNU serial build
+  needs: ["GNU parallel build"]
   script:
-  - cd cmake-build-gnu-serial
-  - ctest -E StatisticsTests --output-on-failure -j4
+  - cd cmake-build-gnu-parallel
+  - ctest -E StatisticsTests -LE serial -L Amolqc --output-on-failure -j 6
   cache:
-    key: "$CI_COMMIT_REF_SLUG-gnu-serial"
+    key: "$CI_COMMIT_REF_SLUG-gnu-parallel"
     paths:
-    - cmake-build-gnu-serial/
+    - cmake-build-gnu-parallel/
     policy: pull
 
 Intel serial build:
+  image: registry.git.rwth-aachen.de/luechow-group/amolqc/intel:2021.7.1
   stage: build
   script:
-  - source /opt/intel/parallel_studio_xe_2019/psxevars.sh intel64
+  - . /opt/intel/oneapi/setvars.sh
   - ./configure.sh serial_intel.cmake
   - mkdir -p cmake-build-intel-serial
   - cd cmake-build-intel-serial
   - cmake ..
-  - make -j4
+  - make -j 12
   cache:
     key: "$CI_COMMIT_REF_SLUG-intel-serial"
     paths:
     - cmake-build-intel-serial/
     policy: pull-push
 
 Intel serial test:
+  image: registry.git.rwth-aachen.de/luechow-group/amolqc/intel:2021.7.1
   stage: test
-  dependencies:
-  - Intel serial build
+  needs: ["Intel serial build"]
   script:
-  - source /opt/intel/parallel_studio_xe_2019/psxevars.sh intel64
+  - . /opt/intel/oneapi/setvars.sh
   - cd cmake-build-intel-serial
-  - ctest -E StatisticsTests --output-on-failure -j4
+  - ctest -E StatisticsTests -L Amolqc --output-on-failure -j 12
   cache:
     key: "$CI_COMMIT_REF_SLUG-intel-serial"
     paths:
     - cmake-build-intel-serial/
     policy: pull
 
-GNU make serial build:
+Intel parallel build:
+  image: registry.git.rwth-aachen.de/luechow-group/amolqc/intel:2021.7.1
   stage: build
   script:
-  - export MATHLIBS=/usr/lib/x86_64-linux-gnu
-  - mkdir -p make-build-gnu-serial
-  - cp -r src make-build-gnu-serial
-  - cp -r utils make-build-gnu-serial
-  - cp -r bib make-build-gnu-serial
-  - cp -r make make-build-gnu-serial
-  - cp -r testsuite make-build-gnu-serial
-  - cp Makefile make-build-gnu-serial
-  - cp configure.sh make-build-gnu-serial
-  - cd make-build-gnu-serial
-  - ./configure.sh serial_gnu.mk
-  - make -j4
+    - . /opt/intel/oneapi/setvars.sh
+    - ./configure.sh intelmpi.cmake
+    - mkdir -p cmake-build-intel-parallel
+    - cd cmake-build-intel-parallel
+    - cmake ..
+    - make -j 12
   cache:
-    key: "$CI_COMMIT_REF_SLUG-gnu-serial-make"
+    key: "$CI_COMMIT_REF_SLUG-intel-parallel"
     paths:
-    - make-build-gnu-serial/
+      - cmake-build-intel-parallel/
     policy: pull-push
 
-GNU make serial test:
+Intel parallel test:
+  image: registry.git.rwth-aachen.de/luechow-group/amolqc/intel:2021.7.1
   stage: test
-  dependencies:
-  - GNU make serial build
+  needs: ["Intel parallel build"]
   script:
-  - export MATHLIBS=/usr/lib/x86_64-linux-gnu
-  - cd make-build-gnu-serial
-  - make tests
+    - . /opt/intel/oneapi/setvars.sh
+    - cd cmake-build-intel-parallel
+    - ctest -E StatisticsTests -LE serial -L Amolqc --output-on-failure -j 6
   cache:
-    key: "$CI_COMMIT_REF_SLUG-gnu-serial-make"
+    key: "$CI_COMMIT_REF_SLUG-intel-parallel"
     paths:
-    - make-build-gnu-serial/
-    policy: pull
+      - cmake-build-intel-parallel/
+    policy: pull
+
+#Nvidia serial build:
+#  image: registry.git.rwth-aachen.de/luechow-group/amolqc/nvhpc:22.9
+#  stage: build
+#  script:
+#    - ./configure.sh serial_nvidia.cmake
+#    - mkdir -p cmake-build-nvidia-serial
+#    - cd cmake-build-nvidia-serial
+#    - cmake ..
+#    - make -j 12
+#  cache:
+#    key: "$CI_COMMIT_REF_SLUG-nvidia-serial"
+#    paths:
+#      - cmake-build-nvidia-serial/
+#    policy: pull-push
+#
+#Nvidia serial test:
+#  image: registry.git.rwth-aachen.de/luechow-group/amolqc/nvhpc:22.9
+#  stage: test
+#  needs: ["Nvidia serial build"]
+#  script:
+#    - cd cmake-build-nvidia-serial
+#    - ctest -E StatisticsTests -L Amolqc --output-on-failure -j 12
+#  cache:
+#    key: "$CI_COMMIT_REF_SLUG-nvidia-serial"
+#    paths:
+#      - cmake-build-nvidia-serial/
+#    policy: pull
+#
+#Nvidia parallel build:
+#  image: registry.git.rwth-aachen.de/luechow-group/amolqc/nvhpc:22.9
+#  stage: build
+#  script:
+#    - ./configure.sh openmpi.cmake
+#    - mkdir -p cmake-build-nvidia-parallel
+#    - cd cmake-build-nvidia-parallel
+#    - cmake ..
+#    - make -j 12
+#  cache:
+#    key: "$CI_COMMIT_REF_SLUG-nvidia-parallel"
+#    paths:
+#      - cmake-build-nvidia-parallel/
+#    policy: pull-push
+#
+#Nvidia parallel test:
+#  image: registry.git.rwth-aachen.de/luechow-group/amolqc/nvhpc:22.9
+#  stage: test
+#  needs: ["Nvidia parallel build"]
+#  script:
+#    - cd cmake-build-nvidia-parallel
+#    - ctest -E StatisticsTests -LE serial -L Amolqc --output-on-failure -j 6
+#  cache:
+#    key: "$CI_COMMIT_REF_SLUG-nvidia-parallel"
+#    paths:
+#      - cmake-build-nvidia-parallel/
+#    policy: pull
+#
+#NAG serial build:
+#  image: registry.git.rwth-aachen.de/luechow-group/amolqc/nag:7.1
+#  stage: build
+#  script:
+#    - ./configure.sh serial_nag.cmake
+#    - mkdir -p cmake-build-nag-serial
+#    - cd cmake-build-nag-serial
+#    - cmake ..
+#    - make -j 12
+#  cache:
+#    key: "$CI_COMMIT_REF_SLUG-nag-serial"
+#    paths:
+#      - cmake-build-nag-serial/
+#    policy: pull-push
+#
+#NAG serial test:
+#  image: registry.git.rwth-aachen.de/luechow-group/amolqc/nag:7.1
+#  stage: test
+#  needs: ["NAG serial build"]
+#  script:
+#    - cd cmake-build-nag-serial
+#    - ctest -E StatisticsTests -L Amolqc --output-on-failure -j 12
+#  cache:
+#    key: "$CI_COMMIT_REF_SLUG-nag-serial"
+#    paths:
+#      - cmake-build-nag-serial/
+#    policy: pull
diff --git a/.gitmodules b/.gitmodules
diff --git a/.vim/syntax/amolqcami.vim b/.vim/syntax/amolqcami.vim
@@ -46,6 +46,12 @@ syn region amiMacro start='\$jastrow_emin_lm' end='('me=s-1
 syn region amiMacro start='\$jastrow_emin_nw' end='('me=s-1
 syn region amiMacro start='\$jastrow_varmin_fast' end='('me=s-1
 syn region amiMacro start='\$jastrow_varmin_safe' end='('me=s-1
+syn region amiMacro start='\$jas_emin_lin' end='('me=s-1
+syn region amiMacro start='\$jas_emin_lm' end='('me=s-1
+syn region amiMacro start='\$jas_emin_nr' end='('me=s-1
+syn region amiMacro start='\$jas_emin_snr' end='('me=s-1
+syn region amiMacro start='\$jas_varmin_fast' end='('me=s-1
+syn region amiMacro start='\$jas_varmin_safe' end='('me=s-1
 syn region amiMacro start='\$macro' end='('me=s-1
 
 " Key and Value within function calls

diff --git a/.zenodo.json b/.zenodo.json
@@ -59,6 +59,16 @@
       "orcid": "0000-0002-4144-2089",
       "affiliation": "RWTH Aachen University",
       "name": "Ludovicy, Jil"
+    },
+    {
+      "orcid": "0000-0003-4878-7482",
+      "affiliation": "RWTH Aachen University",
+      "name": "Terzi, Vladimir"
+    },
+    {
+      "orcid": "0000-0002-8179-1435",
+      "affiliation": "RWTH Aachen University",
+      "name": "Heinz, Michel V."
     }
   ],
   "keywords": [

diff --git a/CMakeLists.txt b/CMakeLists.txt
@@ -9,6 +9,7 @@ option(MPI         "ON - compiling with MPI (-DMPI),        OFF - compiling the
 option(MKL         "ON - using LAPACK from MKL,             OFF - using compiled LAPACK"             OFF)
 option(LINEINFO    "ON - compiling with line info (eg. -g), OFF - compiling without line info"       OFF)
 option(CHKNANUP    "ON - check invalid updates in muldiDet, OFF - do not check for invalid updates"  OFF)
+# ADDITIONAL_FLAGS sets additional compile flags                                          Default:
 # WFMAXLINES sets maximum number of lines for the wf file                                 Default: 50000
 # WFMAXCOLS sets maximum line length (# cols) for the wf file                             Default:   160
 # MAXDETSPERCSF sets maximum number of dets per csf                                       Default:   120
@@ -31,21 +32,21 @@ include(cmake/rules/postRules.cmake)
 # set compile flags
 include(cmake/utils/setFlags.cmake)
 
+# allow for using add_test() and run tests with 'ctest'
+enable_testing()
+
+# add pFUnit support
+include(cmake/utils/pFUnit.cmake)
+
 # set path for executable amolqc
 set(EXECUTABLE_OUTPUT_PATH ${CMAKE_CURRENT_BINARY_DIR}/bin)
 
 # add custom cmake functions
 include(cmake/utils/fortranFunctions.cmake)
 
-# allow for using add_test() and run tests with 'ctest'
-enable_testing()
-
 # add testsuite to tests
 include(cmake/testsuite/testsuite.cmake)
 
-# add pFUnit support
-include(cmake/utils/pFUnit.cmake)
-
 # add subdirectories
 add_subdirectory(utils)
 add_subdirectory(src)