Commit f5fe58e8 authored by Vasily Tseplyaev's avatar Vasily Tseplyaev

Add judft error related to MT overlap during relax

The error message also prints out labels of overlapped
atoms (one of the labels) and the overlapping value.
The error message makes AiiDA-FLEUR to conviniently
parse this info and automatically adjust MT radii
for another try of relaxation.
parent cf5fe816

Too many changes to show.

To preserve performance only 1000 of 1000+ files are displayed.

docs/mkdocs/site
init/compileinfo.h
io/xml/inputSchema.h
Testing/*
*~
\#*
build
build.*
*.o
*.x
*.swp
tags
.DS_Store
.vscode
stages:
- build
- test
- html
- deploy
build-gfortran-hdf5:
image: iffregistry.fz-juelich.de/fleur/fleur:latest
stage: build
artifacts:
paths:
- build
expire_in: 1h
script:
- cd /builds/fleur/fleur; ./configure.sh GITLAB; cd build; make -j 4
# only:
# - schedules
# - triggers
# - web
test-gfortran-hdf5:
image: iffregistry.fz-juelich.de/fleur/fleur:latest
stage: test
script:
- ulimit -s unlimited ;export juDFT_MPI="mpirun -n 2 --allow-run-as-root ";export OMP_NUM_THREADS=4;cd /builds/fleur/fleur/build;ctest
artifacts:
when: on_failure
paths:
- build/Testing/failed
- build/Testing/test.oldlogs
# only:
# - schedules
# - triggers
# - web
pages:
image: iffregistry.fz-juelich.de/fleur/fleur:latest
stage: deploy
script:
- echo "HTML should be ready from cache..."
- mv /builds/fleur/fleur/docs/Docu_main.html /builds/fleur/fleur/public/index.html
environment:
name: HTML-Pages
url: https://fleur.iffgit.fz-juelich.de/fleur
artifacts:
paths:
- public
only:
- web
doxygen:
image: iffregistry.fz-juelich.de/fleur/fleur:latest
stage: html
script:
- cd /builds/fleur/fleur/build ; make doc
- mkdir ../public
- mv docs/html/ ../public/doxygen
artifacts:
paths:
- public
- build/fleur
- build/fleur_MPI
- build/inpgen
only:
- web
build-pgi:
image: iffregistry.fz-juelich.de/fleur/fleur:pgi
stage: build
artifacts:
paths:
- build.pgi
expire_in: 1h
script:
- cd /builds/fleur/fleur; ./configure.sh -l pgi ; cd build.pgi; make
allow_failure: true
only:
- schedules
- triggers
- web
test-pgi:
image: iffregistry.fz-juelich.de/fleur/fleur:pgi
stage: test
dependencies:
- build-pgi
script:
- cd /builds/fleur/fleur/build.pgi;ctest
allow_failure: true
only:
- schedules
- web
- triggers
build-intel-static:
image: iffregistry.fz-juelich.de/fleur/fleur:intel-static
stage: build
artifacts:
paths:
- build.intel-static
expire_in: 1h
script:
- set +e && source compilervars.sh intel64 && set -e ; ulimit -s unlimited
- cd /builds/fleur/fleur; ./configure.sh -l intel-static INTEL_DOCKER_STATIC ; cd build.intel-static; make -j 4
artifacts:
when: on_success
paths:
- build.intel-static/fleur
- build.intel-static/fleur_MPI
- build.intel-static/inpgen
allow_failure: true
only:
- schedules
- triggers
- web
build-intel:
image: iffregistry.fz-juelich.de/fleur/fleur:intel-static
stage: build
artifacts:
paths:
- build.intel.debug
expire_in: 1h
script:
- set +e && source compilervars.sh intel64 && set -e ; ulimit -s unlimited
- cd /builds/fleur/fleur; CC=gcc FC=mpiifort FLEUR_LIBRARIES="-lmkl_scalapack_lp64;-lmkl_blacs_intelmpi_lp64" ./configure.sh -t -d -l intel INTEL_MPI ; cd build.intel.debug; make -j 4
allow_failure: true
only:
- schedules
- triggers
- web
test-intel:
image: iffregistry.fz-juelich.de/fleur/fleur:intel-static
stage: test
dependencies:
- build-intel
script:
- set +e && source compilervars.sh intel64 && set -e; ulimit -s unlimited
- cd /builds/fleur/fleur/build.intel.debug;ctest
allow_failure: true
artifacts:
when: on_failure
paths:
- build.intel.debug/Testing/failed
- build.intel.debug/Testing/test.oldlogs
only:
- schedules
- web
- triggers
gfortran-coverage:
image: iffregistry.fz-juelich.de/fleur/fleur:latest
stage: html
script:
- cd /builds/fleur/fleur; ./configure.sh -l coverage -flags --coverage GITLAB; cd build.coverage; make -j 4
- lcov --capture --initial -d CMakeFiles -o baseline.info
- ulimit -s unlimited ;export juDFT_MPI="mpirun -n 2 --allow-run-as-root ";ctest
- lcov --capture -d CMakeFiles -o after.info
- lcov --add-tracefile baseline.info --add-tracefile after.info -o combined.info
- genhtml combined.info --output-directory html_out
- mkdir ../public;mv html_out ../public/coverage_html
allow_failure: true
artifacts:
paths:
- public
environment:
name: Coverage
url: https://fleur.iffgit.fz-juelich.de/fleur/coverage_html
only:
- web
\ No newline at end of file
# Summary
<!-- Summarize the bug encountered concisely. -->
## Input and output file:
<!--Please provide at least the inp.xml and the out files produced. -->
## Compute environment
<!-- Please shortly describe the machine&compiler you use. -->
## This is BUG because:
<!-- Please indicate the correct behaviour you expect. -->
## The problem only occurs if:
<!-- Please indicate if you checked if the bug only occurs if, e.g. you run on a specific machine,
in MPI mode, with several OpenMP task, you use LOs or SOC or ... -->
## Console output and other logs
<!-- Paste any relevant logs - please use code blocks (```) to format console output,
logs, and code as it's very hard to read otherwise. -->
## Ideas for fixes
<!-- If you can, give hints that that might help fixing the problem. -->
<!-- Please choose an appropriate label like: ~Bug ~"Critial Bug" . -->
/label ~Bug
# Summary
<!-- Summarize the problem encountered concisely. -->
## Machine
<!-- Please describe the machine you use. -->
## Compiler
<!-- Please describe the compiler you use. -->
## Libraries
<!-- Please describe any specific libraries you use. -->
## Version you try to compile
<!-- Best is to use 'git describe' on the source code and paste the output here. -->
## Command line
<!-- Please give the command line of the configure script you use and of any corresponding environment variables you set -->
## Console output and other logs
<!-- Paste any relevant logs - please use code blocks (```) to format console output,
logs, and code as it's very hard to read otherwise. -->
## Further comments
\label ~"Compilation related"
\ No newline at end of file
# Summary
<!-- Summarize the feature concisely. -->
## Why is this feature needed?
<!-- Please describe the usecase. -->
## Implementation ideas
<!-- If yoy have ideas how the feature should be realized share them. -->
\label ~"Feature Request"
\ No newline at end of file
[submodule "external/hdf5-git"]
path = external/hdf5-git
url = https://bitbucket.hdfgroup.org/scm/hdffv/hdf5.git
[submodule "external/libxc-git"]
path = external/libxc-git
url = https://gitlab.com/libxc/libxc.git
[submodule "docs/katacoda-tutorials"]
path = docs/katacoda-tutorials
url = gitlab@iffgit.fz-juelich.de:fleur/katacoda-tutorials.git
[submodule "external/wannier90"]
path = external/wannier90
url = https://github.com/wannier-developers/wannier90.git
cmake_minimum_required(VERSION 3.0)