Merge pull request #314 from OrderN/release-1.3

Release 1.3

.github/workflows/makefile.yml

@@ -5,33 +5,73 @@ on:
     branches: [ "develop" ]
   pull_request:
     branches: [ "develop" ]
+  # Manual dispatch for including all multiply kernels in matrix.
+  # We don't want this to run on every commit, but it's useful
+  # to be able to launch it manually
+  workflow_dispatch:
+    inputs:
+      multiply_kernel_test:
+        description: 'test all multiply kernels, instead of default only'
+        required: false
+        default: false
 
 jobs:
   build:
-    name: ${{matrix.fc}} -- ${{matrix.os}} -- np = ${{matrix.np}}
+    name: ${{matrix.fc}} -- ${{matrix.os}} -- ${{matrix.multiply_kernel}} multiply kernel -- ${{matrix.np}} processes -- ${{matrix.threads}} threads
     runs-on: ${{matrix.os}}
     env:
       FC: ${{matrix.fc}}
       F77: mpif77
+      OMP_NUM_THREADS: ${{matrix.threads}}
+      OPENBLAS_NUM_THREADS: 1
+      OMP_STACKSIZE: 100M
     strategy:
       fail-fast: false
       matrix:
         os:
           # We could add ubuntu-latest but until 2024 it will be the same as 22.04
           - ubuntu-22.04
         fc:
-          # the mpifort wrapper is recommended instead of mpif90 by openmpi. Including
-          # both here in case they do something differently.
-          #
           # TODO: We could also build with `intel-oneapi-compiler-fortran`, it is available
           #       for installation from Intel through their apt repository.
           - mpifort
-          - mpif90
         np:
           - 1
           - 2
+        threads:
+          - 1
+          - 2
         # TODO: Could be worth testing on `mpich` in addition to `openmpi-bin`. Both are
         #       available in apt
+        multiply_kernel:
+          - default
+          - gemm
+          - ompDoii
+          - ompDoik
+          - ompDoji
+          - ompDojk
+          - ompGemm
+          - ompGemm_m
+        # As a work-around, copy the multiply_kernel_test variable to the matrix and
+        # exclude non-default multiply kernels when it's false
+        # https://github.com/orgs/community/discussions/26253#discussioncomment-3250989
+        test_all_multiply_kernels:
+          - ${{github.event.inputs.multiply_kernel_test}}
+        exclude:
+          - test_all_multiply_kernels: false
+            multiply_kernel: gemm
+          - test_all_multiply_kernels: false
+            multiply_kernel: ompDoii
+          - test_all_multiply_kernels: false
+            multiply_kernel: ompDoik
+          - test_all_multiply_kernels: false
+            multiply_kernel: ompDoji
+          - test_all_multiply_kernels: false
+            multiply_kernel: ompDojk
+          - test_all_multiply_kernels: false
+            multiply_kernel: ompGemm
+          - test_all_multiply_kernels: false
+            multiply_kernel: ompGemm_m
 
     steps:
     - uses: actions/checkout@v3
@@ -60,21 +100,26 @@ jobs:
     - name: Build
       working-directory: ${{github.workspace}}/src
       run: |
-        cp gha.make system.make
-        make -j ${{matrix.np}}
+        make -j ${{matrix.np}} SYSTEM=gha MULT_KERN=${{matrix.multiply_kernel}}
 
     - name: Run test 001
       working-directory: ${{github.workspace}}/testsuite/test_001_bulk_Si_1proc_Diag
-      run: mpirun -np ${{matrix.np}} ../../bin/Conquest
+      run: |
+        mpirun -np ${{matrix.np}} ../../bin/Conquest
+        cat Conquest_out
 
     - name: Run test 002
       working-directory: ${{github.workspace}}/testsuite/test_002_bulk_Si_1proc_OrderN
-      run: mpirun -np ${{matrix.np}} ../../bin/Conquest
+      run: |
+        mpirun -np ${{matrix.np}} ../../bin/Conquest
+        cat Conquest_out
 
     - name: Run test 003
       working-directory: ${{github.workspace}}/testsuite/test_003_bulk_BTO_polarisation
-      run: mpirun -np ${{matrix.np}} ../../bin/Conquest
-
+      run: |
+        mpirun -np ${{matrix.np}} ../../bin/Conquest
+        cat Conquest_out
+        
     - name: Check test results
       working-directory: ${{github.workspace}}/testsuite
       run: pytest test_check_output.py

.gitignore

@@ -1,3 +1,4 @@
 bin/*
 deps.obj.inc
-*~
+*~
+src/system/system.make

.readthedocs.yml

@@ -5,6 +5,11 @@
 # Required
 version: 2
 
+build:
+  os: ubuntu-22.04
+  tools:
+    python: "3.12"
+
 # Build documentation in the docs/ directory with Sphinx
 #sphinx:
 #  configuration: docs/CONQUEST-manual/conf.py
@@ -14,6 +19,5 @@ formats: all
 
 # Optionally set the version of Python and requirements required to build your docs
 python:
-  version: 3.7
   install:
     - requirements: docs/requirements.txt

README.md

@@ -50,4 +50,4 @@ DOI for the specific version you have used in any given study.
 
 ## Version number
 
-CONQUEST is now at version 1.2 (tag:v1.2)
+CONQUEST is now at version 1.3 (tag:v1.3)

benchmarks/K222_G200/Conquest_input

@@ -0,0 +1,14 @@
+AtomMove.TypeOfRun static
+IO.Coordinates coords.dat
+IO.Iprint 0
+IO.WriteOutToFile F
+General.CheckDFT T
+Grid.GridCutoff 200
+Diag.MPMesh   T
+Diag.MPMeshX  2
+Diag.MPMeshY  2
+Diag.MPMeshZ  2
+General.NumberOfSpecies  1
+%block ChemicalSpeciesLabel
+ 1 28.086 Si
+%endblock