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Merge branch 'hotfix' - v1.8.7 release.
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@GPMueller
GPMueller committed Apr 5, 2019
2 parents ff044f2 + fe41ded commit 243beed
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51 changes: 30 additions & 21 deletions .travis.yml
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Original file line number Diff line number Diff line change
Expand Up @@ -19,9 +19,9 @@ env:

matrix:
include:
# OSX, xcode 8
# OSX, xcode 10
- os: osx
osx_image: xcode8
osx_image: xcode10
env: CMAKE_OPTIONS="-DUSER_PATH_QT=~/usr/local/Cellar/qt/5.11.0" PYPI=true
# Linux, GCC 6
- os: linux
Expand All @@ -39,7 +39,7 @@ matrix:
- sourceline: 'ppa:ubuntu-toolchain-r/test'
- sourceline: 'ppa:beineri/opt-qt571-trusty'
- sourceline: 'ppa:jonathonf/python-2.7'
# Linux, GCC 5.1
# Linux, GCC 5
- os: linux
env: COMPILER_C=gcc-5 COMPILER_CXX=g++-5 CMAKE_OPTIONS="-DUSER_PATH_QT=~/opt/qt57" PYPI=false
compiler: g++
Expand All @@ -49,22 +49,28 @@ matrix:
- g++-5
- qt57base
- qt57charts-no-lgpl
- ca-certificates
- python2.7
sources:
- sourceline: 'ppa:ubuntu-toolchain-r/test'
- sourceline: 'ppa:beineri/opt-qt571-trusty'
# # Linux, GCC 5.1 CUDA build
# - os: linux
# env: COMPILER_C=gcc-5 COMPILER_CXX=g++-5 RUNTESTS=false USE_CUDA=true CMAKE_OPTIONS="-DUI_CXX_USE_QT=OFF -DSPIRIT_USE_CUDA=ON" PYPI=false
# compiler: g++
# addons:
# apt:
# packages:
# - g++-5
# - qt57base
# - qt57charts-no-lgpl
# sources:
# - sourceline: 'ppa:ubuntu-toolchain-r/test'
# - sourceline: 'ppa:beineri/opt-qt571-trusty'
- sourceline: 'ppa:jonathonf/python-2.7'
# Linux, GCC 6 CUDA build
- os: linux
env: COMPILER_C=gcc-6 COMPILER_CXX=g++-6 RUNTESTS=false USE_CUDA=true CMAKE_OPTIONS="-DUI_CXX_USE_QT=OFF -DSPIRIT_USE_CUDA=ON" PYPI=false
compiler: g++
addons:
apt:
packages:
- g++-6
- qt57base
- qt57charts-no-lgpl
- ca-certificates
- python2.7
sources:
- sourceline: 'ppa:ubuntu-toolchain-r/test'
- sourceline: 'ppa:beineri/opt-qt571-trusty'
- sourceline: 'ppa:jonathonf/python-2.7'
# Linux, GCC 6 OpenMP build
- os: linux
env: COMPILER_C=gcc-6 COMPILER_CXX=g++-6 OMP_NUM_THREADS=4 CMAKE_OPTIONS="-DUI_CXX_USE_QT=OFF -DSPIRIT_USE_OPENMP=ON" PYPI=false
Expand Down Expand Up @@ -134,7 +140,10 @@ matrix:


before_install:
- sudo pip install numpy wheel twine coveralls
- python --version
- if [ "$TRAVIS_OS_NAME" != "osx" ]; then sudo pip uninstall -y six chardet pyOpenSSL; fi
- sudo pip install --upgrade pip six pyOpenSSL
- sudo pip install wheel numpy urllib3==1.23 twine coveralls
# Run homebrew on osx
- if [ "$TRAVIS_OS_NAME" == "osx" ]; then brew update; fi
# Setup default versions and override compiler if needed
Expand All @@ -158,18 +167,18 @@ before_install:
# Install CUDA
- |
if [[ "$USE_CUDA" == "true" ]]; then
export CUDA=8.0.61-1
export CUDA=10.1.105-1
# get cuda-repo-ubuntu1404
travis_retry wget http://developer.download.nvidia.com/compute/cuda/repos/ubuntu1404/x86_64/cuda-repo-ubuntu1404_${CUDA}_amd64.deb
travis_retry sudo dpkg -i cuda-repo-ubuntu1404_${CUDA}_amd64.deb
# install
travis_retry sudo apt-get update -qq
export CUDA_APT=${CUDA:0:3}
export CUDA_APT=${CUDA:0:4}
export CUDA_APT=${CUDA_APT/./-}
travis_retry sudo apt-get install -y cuda-drivers cuda-core-${CUDA_APT} cuda-cudart-dev-${CUDA_APT} cuda-curand-dev-${CUDA_APT} cuda-cufft-dev-${CUDA_APT}
travis_retry sudo apt-get install -y cuda-drivers cuda-core-${CUDA_APT} cuda-cudart-dev-${CUDA_APT} cuda-curand-dev-${CUDA_APT} cuda-cufft-dev-${CUDA_APT} --allow-unauthenticated
travis_retry sudo apt-get clean
# export
export CUDA_HOME=/usr/local/cuda-${CUDA:0:3}
export CUDA_HOME=/usr/local/cuda-${CUDA:0:4}
export LD_LIBRARY_PATH=${CUDA_HOME}/lib64:${LD_LIBRARY_PATH}
export PATH=${CUDA_HOME}/bin:${PATH}
export CMAKE_OPTIONS="${CMAKE_OPTIONS} -DCMAKE_C_COMPILER=${COMPILER_C} -DCMAKE_CXX_COMPILER=${COMPILER_CXX} -DCUDA_TOOLKIT_ROOT_DIR=${CUDA_HOME}"
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2 changes: 1 addition & 1 deletion core/CMakeLists.txt
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Expand Up @@ -87,7 +87,7 @@ set(META_AUTHOR_MAINTAINER "Gideon Mueller")
set(META_AUTHOR_EMAIL "[email protected]")
set(META_VERSION_MAJOR "1")
set(META_VERSION_MINOR "8")
set(META_VERSION_PATCH "6")
set(META_VERSION_PATCH "7")
set(META_VERSION "${META_VERSION_MAJOR}.${META_VERSION_MINOR}.${META_VERSION_PATCH}")
set(META_VERSION_REVISION "${GIT_REV}")
### Propagate version and name_version upwards
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30 changes: 15 additions & 15 deletions core/src/data/Geometry.cpp
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Expand Up @@ -268,37 +268,37 @@ namespace Data

std::vector<Vector3> Geometry::BravaisVectorsSC()
{
return { { 1,0,0 },
{ 0,1,0 },
{ 0,0,1 } };
return { { scalar(1), scalar(0), scalar(0) },
{ scalar(0), scalar(1), scalar(0) },
{ scalar(0), scalar(0), scalar(1) } };
}

std::vector<Vector3> Geometry::BravaisVectorsFCC()
{
return { { 0.5,0.0,0.5 },
{ 0.5,0.5,0.0 },
{ 0.0,0.5,0.5 } };
return { { scalar(0.5), scalar(0.0), scalar(0.5) },
{ scalar(0.5), scalar(0.5), scalar(0.0) },
{ scalar(0.0), scalar(0.5), scalar(0.5) } };
}

std::vector<Vector3> Geometry::BravaisVectorsBCC()
{
return { { 0.5, 0.5,-0.5 },
{ -0.5, 0.5,-0.5 },
{ 0.5,-0.5, 0.5 } };
return { { scalar( 0.5), scalar( 0.5), scalar(-0.5) },
{ scalar(-0.5), scalar( 0.5), scalar(-0.5) },
{ scalar( 0.5), scalar(-0.5), scalar( 0.5) } };
}

std::vector<Vector3> Geometry::BravaisVectorsHex2D60()
{
return { { 0.5*std::sqrt(3), -0.5, 0 },
{ 0.5*std::sqrt(3), 0.5, 0 },
{ 0, 0, 1 } };
return { { scalar(0.5*std::sqrt(3)), scalar(-0.5), scalar(0) },
{ scalar(0.5*std::sqrt(3)), scalar( 0.5), scalar(0) },
{ scalar(0), scalar( 0), scalar(1) } };
}

std::vector<Vector3> Geometry::BravaisVectorsHex2D120()
{
return { { 0.5, -0.5*std::sqrt(3), 0 },
{ 0.5, 0.5*std::sqrt(3), 0 },
{ 0, 0, 1 } };
return { { scalar(0.5), scalar(-0.5*std::sqrt(3)), scalar(0) },
{ scalar(0.5), scalar( 0.5*std::sqrt(3)), scalar(0) },
{ scalar(0), scalar( 0), scalar(1) } };
}


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4 changes: 3 additions & 1 deletion core/src/engine/Hamiltonian_Heisenberg.cu
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Expand Up @@ -13,6 +13,8 @@ using namespace Utility;
using Utility::Constants::mu_B;
using Utility::Constants::mu_0;
using Utility::Constants::Pi;
using Engine::Vectormath::check_atom_type;
using Engine::Vectormath::idx_from_pair;
using Engine::Vectormath::cu_check_atom_type;
using Engine::Vectormath::cu_idx_from_pair;

Expand Down Expand Up @@ -117,7 +119,7 @@ namespace Engine
Neighbours::Get_Neighbours_in_Shells(*geometry, dmi_shell_magnitudes.size(), dmi_pairs, dmi_shells, use_redundant_neighbours);
for (unsigned int ineigh = 0; ineigh < dmi_pairs.size(); ++ineigh)
{
this->dmi_normals.push_back(Neighbours::DMI_Normal_from_Pair(*geometry, dmi_pairs[ineigh], dm_chirality));
this->dmi_normals.push_back(Neighbours::DMI_Normal_from_Pair(*geometry, dmi_pairs[ineigh], dmi_shell_chirality));
this->dmi_magnitudes.push_back(dmi_shell_magnitudes[dmi_shells[ineigh]]);
}
}
Expand Down
5 changes: 5 additions & 0 deletions core/thirdparty/Eigen/Cholesky
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Expand Up @@ -9,6 +9,7 @@
#define EIGEN_CHOLESKY_MODULE_H

#include "Core"
#include "Jacobi"

#include "src/Core/util/DisableStupidWarnings.h"

Expand All @@ -31,7 +32,11 @@
#include "src/Cholesky/LLT.h"
#include "src/Cholesky/LDLT.h"
#ifdef EIGEN_USE_LAPACKE
#ifdef EIGEN_USE_MKL
#include "mkl_lapacke.h"
#else
#include "src/misc/lapacke.h"
#endif
#include "src/Cholesky/LLT_LAPACKE.h"
#endif

Expand Down
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