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Merge pull request #250 from espressomd/python

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psci2195 committed Apr 12, 2019
2 parents f41bcf1 + 2007aaa commit 18699247bc96135538082714f13ddbc396c23d20
Showing with 4,631 additions and 4,216 deletions.
  1. +53 −0 .gitlab-ci.yml
  2. +6 −0 .travis.yml
  3. +1 −4 CMakeLists.txt
  4. +4 −0 bors.toml
  5. +0 −6 doc/sphinx/installation.rst
  6. +0 −24 doc/sphinx/running.rst
  7. +8 −18 doc/sphinx/system_setup.rst
  8. +1 −1 doc/sphinx/visualization.rst
  9. +8 −0 maintainer/CI/build_cmake.sh
  10. +0 −1 maintainer/configs/maxset.hpp
  11. +1 −1 maintainer/configs/no_rotation.hpp
  12. +0 −2 maintainer/configs/nocheck-maxset.hpp
  13. +1 −1 samples/billard.py
  14. +1 −1 samples/cellsystem_test.py
  15. +1 −1 samples/chamber_game.py
  16. +1 −1 samples/constraints.py
  17. +1 −1 samples/debye_hueckel.py
  18. +1 −1 samples/diffusion_coefficient.py
  19. +4 −1 samples/drude_bmimpf6.py
  20. +1 −1 samples/electrophoresis.py
  21. +1 −1 samples/espresso_logo.py
  22. +1 −1 samples/grand_canonical.py
  23. +1 −1 samples/h5md.py
  24. +1 −1 samples/lj-demo.py
  25. +1 −1 samples/lj_liquid.py
  26. +1 −1 samples/lj_liquid_distribution.py
  27. +1 −1 samples/lj_liquid_structurefactor.py
  28. +1 −1 samples/minimal-charged-particles.py
  29. +1 −1 samples/minimal-diamond.py
  30. +1 −1 samples/minimal-polymer.py
  31. +1 −1 samples/observables_correlators.py
  32. +1 −1 samples/p3m.py
  33. +1 −1 samples/rigid_body.py
  34. +1 −1 samples/save_checkpoint.py
  35. +1 −1 samples/store_properties.py
  36. +1 −1 samples/visualization_bonded.py
  37. +1 −1 samples/visualization_cellsystem.py
  38. +1 −1 samples/visualization_charged.py
  39. +1 −1 samples/visualization_constraints.py
  40. +1 −1 samples/visualization_interactive.py
  41. +1 −1 samples/visualization_ljliquid.py
  42. +1 −1 samples/visualization_mmm2d.py
  43. +1 −1 samples/widom_insertion.py
  44. +0 −3 src/config/features.def
  45. +0 −1 src/config/myconfig-default.hpp
  46. +5 −4 src/core/CMakeLists.txt
  47. +2 −2 src/core/MpiCallbacks.hpp
  48. +1 −1 src/core/actor/DipolarBarnesHut.cpp
  49. +4 −3 src/core/actor/DipolarBarnesHut.hpp
  50. +194 −113 src/core/actor/DipolarBarnesHut_cuda.cu
  51. +6 −4 src/core/actor/DipolarBarnesHut_cuda.cuh
  52. +5 −5 src/core/actor/DipolarDirectSum.cpp
  53. +2 −2 src/core/actor/DipolarDirectSum.hpp
  54. +1 −1 src/core/actor/Mmm1dgpuForce_cuda.cu
  55. +16 −0 src/core/bonded_interactions/bonded_interaction_data.cpp
  56. +1 −0 src/core/bonded_interactions/bonded_interaction_data.hpp
  57. +2 −2 src/core/bonded_interactions/bonded_tab.cpp
  58. +3 −2 src/core/bonded_interactions/dihedral.hpp
  59. +2 −2 src/core/cells.cpp
  60. +16 −108 src/core/communication.cpp
  61. +1 −0 src/core/cuda_wrapper.hpp
  62. +0 −8 src/core/debug.hpp
  63. +2 −0 src/core/domain_decomposition.cpp
  64. +531 −0 src/core/electrostatics_magnetostatics/coulomb.cpp
  65. +89 −0 src/core/electrostatics_magnetostatics/coulomb.hpp
  66. +149 −0 src/core/electrostatics_magnetostatics/coulomb_inline.hpp
  67. +2 −17 src/core/electrostatics_magnetostatics/debye_hueckel.hpp
  68. +366 −0 src/core/electrostatics_magnetostatics/dipole.cpp
  69. +88 −0 src/core/electrostatics_magnetostatics/dipole.hpp
  70. +56 −0 src/core/electrostatics_magnetostatics/dipole_inline.hpp
  71. +17 −32 src/core/electrostatics_magnetostatics/elc.cpp
  72. +4 −3 src/core/electrostatics_magnetostatics/elc.hpp
  73. +0 −432 src/core/electrostatics_magnetostatics/fft-common.cpp
  74. +0 −324 src/core/electrostatics_magnetostatics/fft-common.hpp
  75. +554 −172 src/core/electrostatics_magnetostatics/fft.cpp
  76. +137 −4 src/core/electrostatics_magnetostatics/fft.hpp
  77. +9 −140 src/core/electrostatics_magnetostatics/icc.cpp
  78. +26 −24 src/core/electrostatics_magnetostatics/magnetic_non_p3m_methods.cpp
  79. +21 −33 src/core/electrostatics_magnetostatics/mdlc_correction.cpp
  80. +7 −4 src/core/electrostatics_magnetostatics/mdlc_correction.hpp
  81. +7 −6 src/core/electrostatics_magnetostatics/mmm1d.cpp
  82. +5 −4 src/core/electrostatics_magnetostatics/mmm1d.hpp
  83. +8 −10 src/core/electrostatics_magnetostatics/mmm2d.cpp
  84. +1 −1 src/core/electrostatics_magnetostatics/mmm2d.hpp
  85. +1 −33 src/core/electrostatics_magnetostatics/p3m-common.cpp
  86. +24 −20 src/core/electrostatics_magnetostatics/p3m-common.hpp
  87. +67 −67 src/core/electrostatics_magnetostatics/p3m-dipolar.cpp
  88. +18 −17 src/core/electrostatics_magnetostatics/p3m-dipolar.hpp
  89. +57 −55 src/core/electrostatics_magnetostatics/p3m.cpp
  90. +16 −15 src/core/electrostatics_magnetostatics/p3m.hpp
  91. +0 −80 src/core/electrostatics_magnetostatics/p3m_gpu_common.hpp
  92. +14 −9 src/core/electrostatics_magnetostatics/p3m_gpu_cuda.cu
  93. +20 −14 src/core/electrostatics_magnetostatics/p3m_gpu_error_cuda.cu
  94. +2 −19 src/core/{nonbonded_interactions → electrostatics_magnetostatics}/reaction_field.cpp
  95. +4 −63 src/core/{nonbonded_interactions → electrostatics_magnetostatics}/reaction_field.hpp
  96. +11 −10 src/core/electrostatics_magnetostatics/scafacos.cpp
  97. +10 −146 src/core/energy.cpp
  98. +7 −68 src/core/energy_inline.hpp
  99. +23 −165 src/core/event.cpp
  100. +1 −1 src/core/event.hpp
  101. +6 −106 src/core/forces.cpp
  102. +21 −107 src/core/forces_inline.hpp
  103. +0 −59 src/core/grid.cpp
  104. +0 −15 src/core/grid.hpp
  105. +6 −8 src/core/grid_based_algorithms/electrokinetics_cuda.cu
  106. +5 −24 src/core/grid_based_algorithms/lattice.cpp
  107. +2 −26 src/core/grid_based_algorithms/lattice.hpp
  108. +4 −2 src/core/grid_based_algorithms/lb.cpp
  109. +64 −17 src/core/grid_based_algorithms/lb_interface.cpp
  110. +5 −0 src/core/grid_based_algorithms/lb_interface.hpp
  111. +7 −13 src/core/grid_based_algorithms/lbboundaries.cpp
  112. +1 −0 src/core/grid_based_algorithms/lbgpu.hpp
  113. +4 −7 src/core/grid_based_algorithms/lbgpu_cuda.cu
  114. +1 −1 src/core/immersed_boundary/ibm_tribend.cpp
  115. +17 −33 src/core/integrate.cpp
  116. +4 −4 src/core/nonbonded_interactions/ljcos.cpp
  117. +19 −237 src/core/nonbonded_interactions/nonbonded_interaction_data.cpp
  118. +4 −118 src/core/nonbonded_interactions/nonbonded_interaction_data.hpp
  119. +25 −0 src/core/observables/LBFluidStress.hpp
  120. +0 −1 src/core/particle_data.cpp
  121. +3 −3 src/core/polymer.cpp
  122. +12 −129 src/core/pressure.cpp
  123. +2 −55 src/core/pressure_inline.hpp
  124. +1 −1 src/core/random.hpp
  125. +2 −2 src/core/reaction_ensemble.cpp
  126. +5 −5 src/core/rotation.cpp
  127. +2 −1 src/core/short_range_loop.hpp
  128. +18 −89 src/core/statistics.cpp
  129. +1 −22 src/core/statistics.hpp
  130. +32 −2 src/core/thermostat.cpp
  131. +109 −107 src/core/thermostat.hpp
  132. +4 −0 src/core/unit_tests/CMakeLists.txt
  133. +7 −1 src/core/unit_tests/Counter_test.cpp
  134. +2 −2 src/core/unit_tests/ParallelScriptInterface_test.cpp
  135. +2 −3 src/core/unit_tests/ParticleIterator_test.cpp
  136. +37 −0 src/core/unit_tests/abs_test.cpp
  137. +100 −0 src/core/unit_tests/all_gatherv_test.cpp
  138. +134 −0 src/core/unit_tests/gatherv_test.cpp
  139. +20 −0 src/core/unit_tests/index_test.cpp
  140. +0 −56 src/core/utils.hpp
  141. +2 −0 src/core/utils/Counter.hpp
  142. +2 −2 src/core/utils/Histogram.hpp
  143. +4 −8 src/core/utils/Span.hpp
  144. +21 −8 src/core/utils/constants.hpp
  145. +6 −6 src/core/utils/coordinate_transformation.hpp
  146. +28 −0 src/core/utils/index.hpp
  147. +3 −5 src/core/utils/interpolation/detail/ll_and_dist.hpp
  148. +0 −39 src/core/utils/make_unique.hpp
  149. +22 −0 src/core/utils/math/abs.hpp
  150. +10 −6 src/core/utils/math/int_pow.hpp
  151. +7 −5 src/core/utils/math/sinc.hpp
  152. +3 −2 src/core/utils/math/sqr.hpp
  153. +100 −0 src/core/utils/mpi/all_gatherv.hpp
  154. +0 −1 src/core/utils/mpi/gather_buffer.hpp
  155. +5 −0 src/core/utils/mpi/gatherv.hpp
  156. +0 −58 src/core/utils/parallel/ParallelObject.hpp
  157. +0 −19 src/core/utils/type_traits.hpp
  158. +1 −1 src/core/virtual_sites/lb_inertialess_tracers.cpp
  159. +1 −0 src/python/espressomd/__init__.py
  160. +1 −1 src/python/espressomd/checkpointing.py
  161. +1 −1 src/python/espressomd/cuda_init.pxd
  162. +8 −0 src/python/espressomd/cuda_init.pyx
  163. +0 −1 src/python/espressomd/electrostatic_extensions.pxd
  164. +33 −19 src/python/espressomd/electrostatics.pxd
  165. +78 −12 src/python/espressomd/electrostatics.pyx
  166. +11 −2 src/python/espressomd/interactions.pxd
  167. +67 −1 src/python/espressomd/interactions.pyx
  168. +1 −0 src/python/espressomd/lb.pxd
  169. +14 −4 src/python/espressomd/lb.pyx
  170. +12 −9 src/python/espressomd/magnetostatics.pxd
  171. +13 −14 src/python/espressomd/magnetostatics.pyx
  172. +13 −0 src/python/espressomd/observables.py
  173. +1 −1 src/python/espressomd/p3m_common.pxd
  174. +2 −2 src/python/espressomd/scafacos.pyx
  175. +6 −0 src/python/espressomd/thermostat.pxd
  176. +18 −4 src/python/espressomd/thermostat.pyx
  177. +1 −2 src/script_interface/CMakeLists.txt
  178. +14 −11 src/script_interface/ParallelScriptInterface.cpp
  179. +11 −8 src/script_interface/ParallelScriptInterface.hpp
  180. +0 −101 src/script_interface/ParallelScriptInterfaceSlave.cpp
  181. +80 −18 src/script_interface/ParallelScriptInterfaceSlave.hpp
  182. +2 −1 src/script_interface/lbboundaries/LBBoundaries.hpp
  183. +11 −3 src/script_interface/lbboundaries/LBBoundary.hpp
  184. +2 −0 src/script_interface/lbboundaries/initialize.cpp
  185. +5 −0 src/script_interface/observables/ParamlessObservable.hpp
  186. +13 −3 src/script_interface/observables/initialize.cpp
  187. +1 −0 testsuite/python/CMakeLists.txt
  188. +1 −1 testsuite/python/analyze_energy.py
  189. +2 −2 testsuite/python/array_properties.py
  190. +2 −2 testsuite/python/collision_detection.py
  191. +1 −1 testsuite/python/comfixed.py
  192. +31 −5 testsuite/python/coulomb_cloud_wall.py
  193. +5 −3 testsuite/python/coulomb_cloud_wall_duplicated.py
  194. +6 −3 testsuite/python/coulomb_tuning.py
  195. +5 −8 testsuite/python/dawaanr-and-bh-gpu.py
  196. +7 −6 testsuite/python/dawaanr-and-dds-gpu.py
  197. +6 −4 testsuite/python/dds-and-bh-gpu-perf.py
  198. +4 −1 testsuite/python/drude.py
  199. +4 −4 testsuite/python/ek_charged_plate.py
  200. +4 −2 testsuite/python/ek_eof_one_species_base.py
  201. +4 −4 testsuite/python/ek_fluctuations.py
  202. +79 −5 testsuite/python/electrostaticInteractions.py
  203. +1 −1 testsuite/python/engine_langevin.py
  204. +4 −2 testsuite/python/engine_lbgpu.py
  205. +40 −0 testsuite/python/gpu_availability.py
  206. +20 −0 testsuite/python/interactions_bonded.py
  207. +135 −84 testsuite/python/langevin_thermostat.py
  208. +46 −2 testsuite/python/lb.py
  209. +4 −2 testsuite/python/lb_boundary.py
  210. +1 −1 testsuite/python/lb_get_u_at_pos.py
  211. +2 −1 testsuite/python/lb_gpu_viscous.py
  212. +1 −1 testsuite/python/lb_interpolation.py
  213. +4 −4 testsuite/python/lb_poiseuille.py
  214. +67 −31 testsuite/python/lb_shear.py
  215. +20 −19 testsuite/python/lb_stokes_sphere.py
  216. +4 −4 testsuite/python/lb_streaming.py
  217. +2 −2 testsuite/python/lb_switch.py
  218. +4 −2 testsuite/python/lb_thermo_virtual.py
  219. +2 −2 testsuite/python/lb_thermostat.py
  220. +1 −1 testsuite/python/lbgpu_remove_total_momentum.py
  221. +10 −10 testsuite/python/mass-and-rinertia_per_particle.py
  222. +3 −3 testsuite/python/observable_cylindricalLB.py
  223. +2 −2 testsuite/python/observable_profileLB.py
  224. +1 −1 testsuite/python/oif_volume_conservation.py
  225. +9 −5 testsuite/python/p3m_electrostatic_pressure.py
  226. +4 −2 testsuite/python/p3m_gpu.py
  227. +1 −1 testsuite/python/rigid_bond.py
  228. +1 −1 testsuite/python/rotation_per_particle.py
  229. +2 −2 testsuite/python/rotational-diffusion-aniso.py
  230. +2 −2 testsuite/python/save_checkpoint.py
  231. +1 −1 testsuite/python/stress.py
  232. +2 −1 testsuite/python/test_checkpoint.py
  233. +15 −0 testsuite/python/tests_common.py
  234. +1 −1 testsuite/python/virtual_sites_relative.py
  235. +5 −3 testsuite/python/virtual_sites_tracers_gpu.py
@@ -8,13 +8,19 @@ stages:
- deploy
- result

.global_job_template: &global_job_definition
except:
- staging.tmp
- trying.tmp

variables:
GIT_SUBMODULE_STRATEGY: recursive
CCACHE_DIR: /cache
CCACHE_MAXSIZE: 100G
with_ccache: "true"

check_permission:
<<: *global_job_definition
stage: permission
only:
- /.*external.*/
@@ -26,12 +32,14 @@ check_permission:
- linux

status_pending:
<<: *global_job_definition
stage: prepare
script: bash maintainer/gh_post_status.sh pending
tags:
- linux

style:
<<: *global_job_definition
stage: prepare
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/clang:6.0
dependencies: []
@@ -56,6 +64,7 @@ style:
### Builds without CUDA

default:
<<: *global_job_definition
stage: build
script:
- export with_cuda=false myconfig=default with_coverage=true
@@ -65,6 +74,7 @@ default:
- linux

maxset:
<<: *global_job_definition
stage: build
script:
- export with_cuda=false myconfig=maxset with_coverage=true
@@ -74,6 +84,7 @@ maxset:
- linux

maxset-python3:
<<: *global_job_definition
stage: build
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/ubuntu-python3:18.04
script:
@@ -84,6 +95,7 @@ maxset-python3:
- linux

no_rotation-python3:
<<: *global_job_definition
stage: build
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/ubuntu-python3:18.04
script:
@@ -94,6 +106,7 @@ no_rotation-python3:
- linux

nocheckmaxset:
<<: *global_job_definition
stage: build
script:
- export with_cuda=false myconfig=nocheck-maxset make_check=false
@@ -107,6 +120,7 @@ nocheckmaxset:
#debian:8 removed: similar to ubuntu:1404

debian:9:
<<: *global_job_definition
stage: build
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/$CI_JOB_NAME
script:
@@ -118,6 +132,7 @@ debian:9:
- linux

opensuse:15.0:
<<: *global_job_definition
stage: build
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/$CI_JOB_NAME
script:
@@ -128,6 +143,7 @@ opensuse:15.0:
- linux

centos:7:
<<: *global_job_definition
stage: build
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/$CI_JOB_NAME
script:
@@ -138,6 +154,7 @@ centos:7:
- linux

fedora:
<<: *global_job_definition
stage: build
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/centos:next
script:
@@ -154,6 +171,7 @@ fedora:
### Builds with CUDA

cuda-maxset:
<<: *global_job_definition
stage: build
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/cuda:9.0
script:
@@ -168,7 +186,26 @@ cuda-maxset:
- linux
- cuda

# Test that non-gpu methods work when building with Cuda and no gpu is present
# In case a GPU is present on the runner, it is hidden by setting
# CUDA_VISIBLE_DEVICES=""
cuda-no-gpu:
<<: *global_job_definition
stage: build
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/cuda:9.0
script:
- export myconfig=maxset hide_gpu=true python_version=3 test_timeout=900
- bash maintainer/cuda_build.sh
artifacts:
paths:
- build/
expire_in: 1 week
tags:
- docker
- linux

empty:
<<: *global_job_definition
stage: build
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/cuda:9.0
script:
@@ -180,6 +217,7 @@ empty:
- cuda

ubuntu:wo-dependencies:
<<: *global_job_definition
stage: build
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/$CI_JOB_NAME
script:
@@ -192,6 +230,7 @@ ubuntu:wo-dependencies:
### Builds with ROCm

rocm-maxset:
<<: *global_job_definition
stage: build
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/rocm:latest
script:
@@ -203,6 +242,7 @@ rocm-maxset:
### Builds on different architectures

.arch_template: &arch_definition
<<: *global_job_definition
stage: build
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/$CI_JOB_NAME
script:
@@ -237,6 +277,7 @@ ubuntu:s390x:
### Builds with OS X

osx:
<<: *global_job_definition
stage: build
script:
- export with_ccache=false myconfig=maxset with_cuda=false
@@ -245,6 +286,7 @@ osx:
- mac

osx-python3:
<<: *global_job_definition
stage: build
script:
- export with_ccache=false myconfig=maxset with_cuda=false python_version=3
@@ -253,6 +295,7 @@ osx-python3:
- mac

osx-cuda:
<<: *global_job_definition
stage: build
script:
- export with_ccache=false myconfig=maxset with_cuda=true make_check=false
@@ -263,6 +306,7 @@ osx-cuda:
### Builds with different compilers

clang:6.0:
<<: *global_job_definition
stage: build
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/$CI_JOB_NAME
script:
@@ -275,6 +319,7 @@ clang:6.0:
- ptrace

intel:18:
<<: *global_job_definition
stage: build
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/$CI_JOB_NAME
script:
@@ -287,6 +332,7 @@ intel:18:
- cuda

check_sphinx:
<<: *global_job_definition
stage: additional_checks
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/cuda:9.0
dependencies:
@@ -305,6 +351,7 @@ check_sphinx:
- cuda

check_doxygen:
<<: *global_job_definition
stage: additional_checks
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/cuda:9.0
dependencies:
@@ -323,6 +370,7 @@ check_doxygen:
- cuda

check_with_odd_no_of_processors:
<<: *global_job_definition
stage: build
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/cuda:9.0
when: on_success
@@ -336,6 +384,7 @@ check_with_odd_no_of_processors:


.deploy_base:
<<: *global_job_definition
stage: deploy
image: gitlab.icp.uni-stuttgart.de:4567/espressomd/docker/cuda:9.0
only:
@@ -370,6 +419,7 @@ deploy_doxygen_documentation:
rsync -avz --delete -e "ssh -i ${HOME}/.ssh/espresso_rsa" ./ espresso@elk.icp.uni-stuttgart.de:/home/espresso/public_html/html/dox

status_success:
<<: *global_job_definition
stage: result
script: bash maintainer/gh_post_status.sh success
when: on_success
@@ -378,6 +428,7 @@ status_success:
dependencies: []

status_failure:
<<: *global_job_definition
stage: result
script: bash maintainer/gh_post_status.sh failure
when: on_failure
@@ -386,6 +437,7 @@ status_failure:
dependencies: []

notify_success:
<<: *global_job_definition
stage: result
script: bash maintainer/gh_close_issue.sh
when: on_success
@@ -395,6 +447,7 @@ notify_success:
- linux

notify_failure:
<<: *global_job_definition
stage: result
script: bash maintainer/gh_create_issue.sh
when: on_failure
@@ -1,5 +1,11 @@
language: generic

branches:
except:
- staging.tmp
- trying.tmp


matrix:
include:
- os: linux
@@ -198,7 +198,7 @@ if(WITH_CUDA)
target_link_libraries(${ARGV0} PRIVATE "${ROCFFT_LIB}")
endfunction()
else()
find_package(CUDA 7.0)
find_package(CUDA 9.0)
if(CUDA_FOUND)
if(NOT CUDA_NVCC_EXECUTABLE STREQUAL "${CUDA_TOOLKIT_ROOT_DIR}/bin/nvcc")
get_filename_component(NVCC_EXECUTABLE_DIRNAME "${CUDA_NVCC_EXECUTABLE}" DIRECTORY)
@@ -215,9 +215,6 @@ if(WITH_CUDA)
set(CUDA_NVCC_FLAGS_RELWITHDEBINFO "${CUDA_NVCC_FLAGS_RELWITHDEBINFO} -g -G -O2")
set(CUDA_NVCC_FLAGS "${CUDA_NVCC_FLAGS} -gencode=arch=compute_30,code=sm_30 -gencode=arch=compute_52,code=sm_52 -gencode=arch=compute_52,code=compute_52")
list(APPEND CUDA_NVCC_FLAGS "-std=c++14")
if (CUDA_VERSION VERSION_LESS "8.0" AND CMAKE_CXX_COMPILER_ID STREQUAL "GNU" AND CMAKE_CXX_COMPILER_VERSION VERSION_GREATER "5.0")
list(APPEND CUDA_NVCC_FLAGS "-D_MWAITXINTRIN_H_INCLUDED -D_FORCE_INLINES")
endif()
SET(CUDA_PROPAGATE_HOST_FLAGS OFF)

if (CMAKE_OSX_SYSROOT)
@@ -0,0 +1,4 @@
status = [
"ICP GitLab CI"
]
timeout-sec = 14400
@@ -343,8 +343,6 @@ General features
.. seealso:: :ref:`Electrostatics`
- ``INTER_RF``
- ``MMM1D_GPU``
- ``_P3M_GPU_FLOAT``
@@ -443,8 +441,6 @@ integrator or thermostat:
- ``REACTION_ENSEMBLE``
- ``MULTI_TIMESTEP`` (experimental)
- ``ENGINE``
- ``PARTICLE_ANISOTROPY``
@@ -615,8 +611,6 @@ looking directly at the code.
- ``ESK_DEBUG`` debugging of P\ :math:`^3`\ Ms :math:`k` -space part.
- ``FFT_DEBUG`` Output from the unified FFT code.
- ``RANDOM_DEBUG``
- ``FORCE_DEBUG`` Output from the force calculation loops.
@@ -88,30 +88,6 @@ Usage example::



.. _Multi-timestepping:

Multi-timestepping
------------------

Required feature: ``MULTI_TIMESTEP``

The multi-timestepping integrator allows to run two concurrent
integration time steps within a simulation, associating beads with
either the large :attr:`espressomd.system.System.time_step` or the
other :attr:`espressomd.system.System.smaller_time_step`. Setting
:attr:`espressomd.system.System.smaller_time_step` to a positive
value turns on the multi-timestepping algorithm. Beads are by default associated with
:attr:`espressomd.system.System.time_step`, corresponding to the
particle property
:attr:`espressomd.particle_data.ParticleHandle.smaller_timestep` set
to 0. Setting to
:attr:`espressomd.particle_data.ParticleHandle.smaller_timestep` to 1
associates the particle to the
:attr:`espressomd.system.System.smaller_time_step` integration. The
integrator can be used in the NVE ensemble, as well as with the
Langevin thermostat and the modified Andersen barostat for NVT and NPT
simulations, respectively. See :cite:`bereau15` for more details.

.. _Integrating rotational degrees of freedom:

Integrating rotational degrees of freedom
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