Merge branch 'develop' into 'master'

Release 3.6

Closes #130

See merge request kkr/jukkr!21

.gitlab-ci.yml

@@ -3,17 +3,20 @@
 ###############################################################################
 
 # docker image containing Developlement Tools and the current Intel compilers based on CentOS 7 with cmake
-image: iffregistry.fz-juelich.de/docker-images/centos7-intel-compilers/extended_intel2016
+#image: iffregistry.fz-juelich.de/docker-images/centos7-intel-compilers/extended_intel2016
+image: iffregistry.fz-juelich.de/docker-images/centos8-intel-compilers:latest-ipython3
 
 before_script:
   # set +e prevents sourced scripts from aborting if single commands fail (GitLab CI sets `-e` by default)
-  - set +e && source compilervars.sh intel64 && set -e
+  - set +e && source compilervars.sh intel64
   # set environment variables to avoind stack size issue
   - export OMP_NUM_THREADS=1
   - export OMP_STACKSIZE=1g
   - ulimit -s unlimited
-  # install pip and numpy
-  - pip install numpy || curl -O https://bootstrap.pypa.io/get-pip.py && python get-pip.py && pip install numpy
+  # install numpy
+  - pip3 install numpy
+  # now reactivate `-e` setting again to stop on each error that follows
+  - set -e
 
 stages: 
   - test
@@ -25,7 +28,8 @@ stages:
   - build_kkrhost
   - run_kkrhost_serial
   - run_kkrhost_parallel
-  - run_kkrhost_features
+  - run_kkrhost_features_part1
+  - run_kkrhost_features_part2
   - run_kkrhost_features_SOC
   - verify_kkrhost
   - deploy:codecov_kkrhost
@@ -39,10 +43,13 @@ stages:
     # to be implemented ...
   # pkkprime stages
   - build_pkkprime
-    # run and verift stages not defined yet
+    # run and verify stages not defined yet
   # rhoq stages
   - build_rhoq
-    # run and verift stages not defined yet
+    # run and verify stages not defined yet
+  # kkrnano stages
+  - build_kkrnano
+  - run_kkrnano
 
 ###############################################################################
 
@@ -53,12 +60,18 @@ test:intel:
   script:
     # test if dependencies are working
     - echo 'do some tests here'
+    - which cmake
     - which ifort
     - which mpiifort
     - which gfortran
     - which profmerge
     - which codecov || which Codecov
+    #- which python && python --version
+    - which python3 && python3 --version
+    #- which pip && pip --version
+    - which pip3 && pip3 --version
     # needs to be implemented (tests for dependencies e.g. MPI, OpenMP, LAPACK, etc.)
+    - df -h /dev/shm # check if shm is big enough (https://software.intel.com/content/www/us/en/develop/documentation/mpi-developer-guide-linux/top/troubleshooting/problem-mpi-limitation-for-docker.html)
     - cd tests/unit_tests/test_parallel && ./run_parallel_tests.sh
 
 ###############################################################################
@@ -72,12 +85,14 @@ include:
     - tests/gitlab-ci/build_pkkprime.yml
     - tests/gitlab-ci/build_voronoi.yml
     - tests/gitlab-ci/build_rhoq.yml
+    - tests/gitlab-ci/build_kkrnano.yml
     ### 2. run tests ###
     - tests/gitlab-ci/run_kkrhost.yml
     - tests/gitlab-ci/run_kkrimp.yml
     #- tests/gitlab-ci/run_kkrsusc.yml
     #- tests/gitlab-ci/run_pkkprime.yml
     - tests/gitlab-ci/run_voronoi.yml
+    - tests/gitlab-ci/run_kkrnano.yml
     ### 3. verify results ###
     - tests/gitlab-ci/verify_kkrhost.yml
     - tests/gitlab-ci/verify_kkrimp.yml

CHANGELOG.md

@@ -15,13 +15,14 @@
 
 ----
 
-## *UNRELEASED* (last updated: 2021-01-18)
+## *UNRELEASED* (last updated: 2022-07-25)
 
 **Here we collect the list of *added*, *changed*, *deprecated*, *removed* and *fixed* features in preparation for the next release.**
 
 ### Added
 - None
 
+
 ### Changed
 - None
 
@@ -36,6 +37,48 @@
 
 ----
 
+## v3.6 (2022-07-25)
+
+### Added
+- List of new run options:
+    * `write_npy` (write files in npy format)
+    * `gflle_to_npy` (write gflle file to npy instead of to gflle file)
+    * `decouple_spin_cheby` (decouple spin matrices in Chebychev solver neglecting SOC and for collinear calculations only)
+    * `force_BZ_symm` (force the use of BZ symmetries for k-integration even with SOC)
+    * `calc_onsite_only` (calculate not the full Green function for the density but take the onsite part alone)
+    * `set_gmat_to_zero` (set GMAT=0 in evaluation of density)
+    * `use_gmat_unity` (set the structural GF to the unity matrix for test purposes)
+    * `write_double_precision` (write out kkrflex files in double precision)
+    * `use_cheby_quadprec` (use quadruple precision in Chebychev solver for irregular solution)
+    * `soc_no_spinflip` (set spin-flip components of the SOC Hamiltonian to zero)
+    * `use_rllsll` (switch to previous approach to compute wavefunctions in Chebyshev solver)
+- integrate NPY-for-Fortran for .npy file writeout (https://github.com/MRedies/NPY-for-Fortran)
+- godfrin inversion mode and block-partitioning utility (d2212b65f68848319aae6066a86f18c450b4b977)
+- Constraining and non-collinear external fields and torques
+- Add `angles_cutoff` parameter (threshold for the magnitude of the spin moment below which the angles stop being updated in linear mixing)
+- Allow to read `npan_logfac` from `config.cfg` input file of KKRimp (default was hard-coded value of 2, now changed to better default value)
+- Test options for KKRimp
+    * `read_double_precision` test option for KKRimp (see corresponding writeout option of KKRhost)
+    * `calc_onsite_only` test option for KKRimp
+- Run KKRnano reg tests
+- KKRnano tfqmr solver with GPU support
+- added Empty sphere program
+
+### Changed
+- renamed `decouple_spins_cheby` -> `decouple_spin_cheby` (could lead to mis-reading with `INS` keyword)
+- Improved version of Chebychev solver
+- lambda_xc atom dependent
+- renamed some module names for KKRimp code (e.g. `mod_etotb1` -> `mod_etotb1_kkrimp`) to facilitate simultaneous compilation of KKRhost and KKRimp
+- Allow to control number of shapefunction radial points with `NPOI` input parameter (default is old value of 125)
+- allow Voronoi to optimize positions of `NVAC` vacuum positions
+- use python3 instead of 2.7 for CI tests
+
+### Fixed
+- Bugfix orbital moment collection at the end of the iteration
+- various minor fixes
+
+----
+
 ## v3.5 (2021-01-18)
 
 Some improvements and bugfixes to use with AiiDA-KKR plugin.