Unverified Commit f73ccc30 authored by Axel Kohlmeyer's avatar Axel Kohlmeyer Committed by GitHub
Browse files

Merge pull request #1402 from akohlmey/collected-small-changes 

Collected changes for improving CI testing, CMake, and coding convention compliance
parents 921d3dad 1696432e

cmake/CMakeLists.txt

+1 −0
Original line number Diff line number Diff line
@@ -728,6 +728,7 @@ if(PKG_MESSAGE) 
    set_target_properties(cslib PROPERTIES OUTPUT_NAME "csmpi")

  else()

    target_compile_definitions(cslib PRIVATE -DMPI_NO)

    target_include_directories(cslib PRIVATE ${LAMMPS_LIB_SOURCE_DIR}/message/cslib/src/STUBS_MPI)

    set_target_properties(cslib PROPERTIES OUTPUT_NAME "csnompi")

  endif()

cmake/presets/all_off.cmake

+3 −3
Original line number Diff line number Diff line
@@ -2,9 +2,9 @@ 
# an existing package selection without losing any other settings



set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU

        GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MISC MOLECULE MPIIO

        MSCG OPT PERI POEMS PYTHON QEQ REPLICA RIGID SHOCK SNAP SPIN SRD

        VORONOI

        GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MISC MESSAGE MOLECULE

        MPIIO MSCG OPT PERI POEMS PYTHON QEQ REPLICA RIGID SHOCK SNAP SPIN

        SRD VORONOI

        USER-ADIOS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK

        USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP

        USER-H5MD USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO

cmake/presets/all_on.cmake

+3 −3
Original line number Diff line number Diff line
@@ -4,9 +4,9 @@ 
# with just a working C++ compiler and an MPI library.



set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU

        GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MISC MOLECULE MPIIO

        MSCG OPT PERI POEMS PYTHON QEQ REPLICA RIGID SHOCK SNAP SPIN SRD

        VORONOI

        GRANULAR KIM KOKKOS KSPACE LATTE MANYBODY MC MISC MESSAGE MOLECULE

        MPIIO MSCG OPT PERI POEMS PYTHON QEQ REPLICA RIGID SHOCK SNAP SPIN

        SRD VORONOI

        USER-ADIOS USER-ATC USER-AWPMD USER-BOCS USER-CGDNA USER-CGSDK

        USER-COLVARS USER-DIFFRACTION USER-DPD USER-DRUDE USER-EFF USER-FEP

        USER-H5MD USER-INTEL USER-LB USER-MANIFOLD USER-MEAMC USER-MESO

cmake/presets/nolib.cmake

+1 −1
Original line number Diff line number Diff line
@@ -4,7 +4,7 @@ 
set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MPIIO MSCG PYTHON

        VORONOI USER-ADIOS USER-ATC USER-AWPMD USER-H5MD USER-LB

        USER-MOLFILE USER-NETCDF USER-PLUMED USER-QMMM USER-QUIP

        USER-SMD USER-VTK)

        USER-SCAFACOS USER-SMD USER-VTK)



foreach(PKG ${PACKAGES_WITH_LIB})

  set(PKG_${PKG} OFF CACHE BOOL "" FORCE)

examples/micelle/in.micelle

+2 −2
Original line number Diff line number Diff line
@@ -58,7 +58,7 @@ pair_coeff 1 4 1.0 1.0 1.12246 
pair_coeff	2 3 1.0 0.88 1.12246

pair_coeff	2 4 1.0 0.75 1.12246



thermo		1000

thermo		50



#dump		1 all atom 2000 dump.micelle
@@ -69,4 +69,4 @@ thermo 1000 
#dump_modify	3 pad 5 adiam 1 0.5 adiam 2 1.5 adiam 3 1.0 adiam 4 0.75



reset_timestep	0

run		60000
 
run		1000

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