[pull] main from dftbplus:main

.github/workflows/build.yml

@@ -21,26 +21,23 @@ env:
     -DWITH_PYTHON=true
 
 jobs:
+
   gcc-build:
+
     runs-on: ${{ matrix.os }}
+
     strategy:
       fail-fast: false
       matrix:
-        os: [ubuntu-latest, macos-latest]
+        os: [ubuntu-latest]
         mpi: [nompi, openmpi]
         config: [Debug]
-        version: [11]
-        include:
-          - os: ubuntu-latest
-            mpi: nompi
-            config: Coverage
-            version: 11
-        exclude:
-          - os: macos-latest
-            mpi: openmpi
-            config: Debug
-            version: 11
-
+        version: [13]
+        # include:
+        #   - os: ubuntu-latest
+        #     mpi: nompi
+        #     config: Coverage
+        #     version: 13
 
     steps:
     - name: Checkout code
@@ -51,20 +48,7 @@ jobs:
       with:
         python-version: '3.x'
 
-    # Note: xcode version 14.0 (default on macos-latest @ 2022-11-23) fails to link gfortran compiled
-    # code. Therefore, 14.1 is selected below (which seems to be installed.)
-    - name: Install GCC (OSX)
-      if: ${{ contains(matrix.os, 'macos') }}
-      run: |
-        brew install gcc@${{ matrix.version }} openblas pkg-config
-        ln -s /usr/local/bin/gfortran-${{ matrix.version }} /usr/local/bin/gfortran
-        ln -s /usr/local/bin/gcc-${{ matrix.version }} /usr/local/bin/gcc
-        ln -s /usr/local/bin/g++-${{ matrix.version }} /usr/local/bin/g++
-        echo "PKG_CONFIG_PATH=/usr/local/opt/openblas/lib/pkgconfig" >> $GITHUB_ENV
-        xcversion select 14.1
-
     - name: Install GCC (Linux)
-      if: ${{ contains(matrix.os, 'ubuntu') }}
       run: |
         sudo add-apt-repository ppa:ubuntu-toolchain-r/test
         sudo apt-get update
@@ -83,44 +67,31 @@ jobs:
       if: contains(matrix.mpi, 'nompi')
       run: echo "WITH_MPI=false" >> $GITHUB_ENV
 
-    - name: Set Compiler (Linux)
-      if: contains(matrix.os, 'ubuntu')
+    - name: Set Compiler
       run: |
         echo "FC=gfortran" >> $GITHUB_ENV
         echo "CC=gcc" >> $GITHUB_ENV
         echo "CXX=g++" >> $GITHUB_ENV
 
-    - name: Set Compiler (OSX)
-      if: contains(matrix.os, 'macos')
-      run: |
-        echo "FC=gfortran-${{ matrix.version }}" >> $GITHUB_ENV
-        echo "CC=gcc-${{ matrix.version }}" >> $GITHUB_ENV
-        echo "CXX=g++-${{ matrix.version }}" >> $GITHUB_ENV
-
     - name: Check submodule commits
       run: ./utils/test/check_submodule_commits
 
-    - name: Install ARPACK (Linux)
-      if: contains(matrix.os, 'ubuntu') && contains(matrix.mpi, 'nompi')
+    - name: Install ARPACK
+      if: contains(matrix.mpi, 'nompi')
       run: |
         sudo apt-get install libarpack2-dev
         echo "CMAKE_OPTIONS=${CMAKE_OPTIONS} -DWITH_ARPACK=true" >> $GITHUB_ENV
 
-    - name: Install OpenMPI (OSX)
-      if: contains(matrix.os, 'macos') && contains(matrix.mpi, 'openmpi')
-      run: |
-        brew install open-mpi scalapack
-
-    - name: Install OpenMPI (Linux)
-      if: contains(matrix.os, 'ubuntu') && contains(matrix.mpi, 'openmpi')
+    - name: Install OpenMPI
+      if: contains(matrix.mpi, 'openmpi')
       run: |
         sudo apt-get update
         sudo apt-get install libopenmpi-dev libscalapack-openmpi-dev
         echo "CMAKE_OPTIONS=${CMAKE_OPTIONS} -DSCALAPACK_LIBRARY='scalapack-openmpi'" >> $GITHUB_ENV
         echo "CMAKE_DEP_OPTIONS=-DSCALAPACK_LIBRARY='scalapack-openmpi'" >> $GITHUB_ENV
 
-    - name: Install MPICH (Linux)
-      if: contains(matrix.os, 'ubuntu') && contains(matrix.mpi, 'mpich')
+    - name: Install MPICH
+      if: contains(matrix.mpi, 'mpich')
       run: |
         sudo apt-get update
         sudo apt-get install mpich libscalapack-mpich-dev
@@ -133,8 +104,7 @@ jobs:
     - name: Get external dependencies
       run: echo "y" | ./utils/get_opt_externals ALL
 
-    - name: Set extra CMake flags (Linux)
-      if: contains(matrix.os, 'ubuntu')
+    - name: Set extra CMake flags
       run: |
         echo "CMAKE_OPTIONS=${CMAKE_OPTIONS} -DENABLE_DYNAMIC_LOADING=true" >> $GITHUB_ENV
 
@@ -163,12 +133,12 @@ jobs:
       if: contains(matrix.config, 'Coverage')
       run: ./utils/test/make_gcov_reports ${PWD} ${PWD}/_build/gcovs ${PWD}/_build/src ${PWD}/_build/app
 
-    - name: Upload coverage report
-      if: contains(matrix.config, 'Coverage')
-      uses: codecov/codecov-action@v1
-      with:
-        directory: _build/gcovs
-        functionalities: gcov
+    # - name: Upload coverage report
+    #   if: contains(matrix.config, 'Coverage')
+    #   uses: codecov/codecov-action@v1
+    #   with:
+    #     directory: _build/gcovs
+    #     functionalities: gcov
 
     - name: Run integration CMake test
       run: >-
@@ -181,25 +151,22 @@ jobs:
         PKG_CONFIG_PATH="${PWD}/_install/lib/pkgconfig:${PKG_CONFIG_PATH}"
         ./test/src/dftbp/integration/pkgconfig/runtest.sh ${BUILD_DIR}_pkgconfig
 
+
   intel-build:
-    runs-on: ${{ matrix.os }}
+
     strategy:
-      fail-fast: false
       matrix:
         os: [ubuntu-latest]
-        fc: [ifx]
-        cc: [icx]
+        config: [RelWithDebInfo]
+
+    runs-on: ${{ matrix.os }}
+
     env:
-      FC: ${{ matrix.fc }}
-      CC: ${{ matrix.cc }}
+      FC: ifx
+      CC: icx
       WITH_MPI: false
-      APT_PACKAGES: >-
-        intel-oneapi-compiler-fortran
-        intel-oneapi-compiler-dpcpp-cpp
-        intel-oneapi-mkl
-        intel-oneapi-mkl-devel
       CMAKE_OPTIONS: >-
-        -DCMAKE_BUILD_TYPE=RelWithDebInfo
+        -DCMAKE_BUILD_TYPE=${{ matrix.config }}
         -DWITH_API=true
         -DWITH_SDFTD3=true
         -DWITH_MBD=true
@@ -215,22 +182,22 @@ jobs:
       with:
         python-version: 3.x
 
-    - name: Add Intel repository
-      if: contains(matrix.os, 'ubuntu')
-      run: |
-        wget -O- https://apt.repos.intel.com/intel-gpg-keys/GPG-PUB-KEY-INTEL-SW-PRODUCTS.PUB | gpg --dearmor | sudo tee /usr/share/keyrings/oneapi-archive-keyring.gpg > /dev/null
-        echo "deb [signed-by=/usr/share/keyrings/oneapi-archive-keyring.gpg] https://apt.repos.intel.com/oneapi all main" | sudo tee /etc/apt/sources.list.d/oneAPI.list
-        sudo apt-get update
+    - name: Setup Intel compiler
+      uses: rscohn2/setup-oneapi@v0
+      with:
+        components: |
+          [email protected]
+          [email protected]
+          [email protected]
 
-    - name: Install Intel oneAPI compiler
-      if: contains(matrix.os, 'ubuntu')
+    - name: Setup Intel environment
       run: |
-        sudo apt-get update
-        sudo apt-get install ${APT_PACKAGES}
         source /opt/intel/oneapi/setvars.sh
-        printenv >> $GITHUB_ENV
+        printenv >> ${GITHUB_ENV}
+        echo "FC=ifx" >> ${GITHUB_ENV}
+        echo "CC=icx" >> ${GITHUB_ENV}
 
-    - name: Install cmake
+    - name: Install tools via pip
       run: pip3 install cmake ninja fypp numpy
 
     - name: Get external dependencies
@@ -244,7 +211,6 @@ jobs:
       run: >-
         cmake -B _build -G Ninja
         -DCMAKE_INSTALL_PREFIX=${PWD}/_install
-        -DCMAKE_BUILD_TYPE=Debug
         ${CMAKE_OPTIONS}
         -DWITH_MPI=${WITH_MPI}
 
@@ -257,6 +223,6 @@ jobs:
         ctest -j 2 --output-on-failure
         popd
 
-    - name: Install project
-      run: |
-        cmake --install ${BUILD_DIR}
+    # - name: Install project
+    #   run: |
+    #     cmake --install ${BUILD_DIR}

.gitignore

@@ -1,5 +1,6 @@
 *~
 *.pyc
+*.mod
 _gitmsg.saved.txt
 external/dftd3/origin
 external/dftd3/status

.gitmodules

@@ -18,22 +18,22 @@
 	url = https://github.com/tblite/tblite.git
 [submodule "external/mctc-lib/origin"]
 	path = external/mctc-lib/origin
-	url = https://github.com/grimme-lab/mctc-lib
+	url = https://github.com/grimme-lab/mctc-lib.git
 [submodule "external/s-dftd3/origin"]
 	path = external/s-dftd3/origin
-	url = https://github.com/dftd3/simple-dftd3
+	url = https://github.com/dftd3/simple-dftd3.git
 [submodule "external/dftd4/origin"]
 	path = external/dftd4/origin
-	url = https://github.com/dftd4/dftd4
+	url = https://github.com/dftd4/dftd4.git
 [submodule "external/multicharge/origin"]
 	path = external/multicharge/origin
-	url = https://github.com/grimme-lab/multicharge
+	url = https://github.com/grimme-lab/multicharge.git
 [submodule "external/mstore/origin"]
 	path = external/mstore/origin
-	url = https://github.com/grimme-lab/mstore
+	url = https://github.com/grimme-lab/mstore.git
 [submodule "external/toml-f/origin"]
 	path = external/toml-f/origin
-	url = https://github.com/toml-f/toml-f
+	url = https://github.com/toml-f/toml-f.git
 [submodule "external/chimes/origin"]
 	path = external/chimes/origin
-	url = https://github.com/rk-lindsey/chimes_calculator
+	url = https://github.com/rk-lindsey/chimes_calculator.git

AUTHORS.rst

@@ -37,6 +37,8 @@ contributed to DFTB+ :
 * Adriel Garcia Dominguez (Max Planck Institute for the Structure and Dynamics
   of Matter, Germany)
 
+* Roberto Andrés González-León (University of Costa Rica)
+
 * Sebastian Ehlert (University of Bonn, Germany)
 
 * Tammo van der Heide (University of Bremen, Germany)

CHANGELOG.rst

@@ -11,10 +11,12 @@ Unreleased
 Added
 -----
 
+- Generalization of mixers to also handle complex density matrices
+
 - General range-separated, long-range corrected CAM hybrid functionals for
-  ground-state periodic systems
-  (MPI-parallel Fock-type exchange and energy gradient construction by
-  neighbour-list and matrix-multiplication based algorithms)
+  ground-state periodic systems (MPI-parallel Fock-type exchange and energy
+  gradient construction by neighbour-list and matrix-multiplication based
+  algorithms)
 
 - Generalization of non-periodic, ground-state LC-DFTB Hamiltonian to general
   range-separated, long-range corrected CAM hybrid functionals
@@ -23,30 +25,41 @@ Added
   evaluation, restart of matrix-multiplication based hybrid-DFTB calculations)
 
 - Electronic constraints on arbitrary regions, targeting the electronic ground
-  state by determining a self-consistent constraint potential
-  (restricted to Mulliken populations at the moment)
-
-- CI optimizer to locate conical intersections
+  state by determining a self-consistent constraint potential (restricted to
+  Mulliken populations at the moment)
 
-Changed
--------
+- Density Matrix construction on GPU using MAGMA-BLAS routines
 
 
 Fixed
 -----
 
 - SK-file parser extra-/spline-tag sequence dependent
 
+- Incorrect excited gradients for spin-polarized long-range corrected
+  linear-response TD-DFTB calculations.
+
+- Temporarily remove free energy for Delta-DFTB calculations, as this
+  is not formally derived in the general case.
+
+24.1 (2024-02-12)
+=================
+
+Added
+-----
+
+- CI optimizer to locate conical intersections
+
+
+Fixed
+-----
+
 - Memory leak for MPI enabled code with many geometric steps.
 
-- API call to setExternalCharges was not marking calculation to be
-  re-evaluated.
+- API call to setExternalCharges was not marking calculation to be re-evaluated.
 
-- Calls to setExternalCharges were failing if number of external charges
-  changes.
+- Calls to setExternalCharges were failing if number of external charges changes.
 
-- Incorrect excited gradients for spin-polarized long-range corrected
-  linear-response TD-DFTB calculations.
 
 23.1 (2023-07-05)
 =================
@@ -61,7 +74,6 @@ Added
 - Born charges and derivatives can now be calculated for a subset of the desired
   atoms (similar to the Hessian).
 
-
 Changed
 -------
 
@@ -559,4 +571,3 @@ Fixed
   modes.
 
 - Make geometry writing in gen and xyz files consistent.
-