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recover compilation with CMake

This commit is contained in:
Axel Kohlmeyer 2021-06-29 22:07:13 -04:00
parent cc0d9f2be0
commit d47f2aca53
No known key found for this signature in database
GPG Key ID: D9B44E93BF0C375A
9 changed files with 320 additions and 54 deletions
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5
cmake/CMakeLists.txt
View File

@ -444,9 +444,8 @@ endforeach()
##############################################
# add lib sources of (simple) enabled packages
############################################
foreach(SIMPLE_LIB POEMS ATC AWPMD H5MD MESONT)
if(PKG_${SIMPLE_LIB})
string(REGEX REPLACE "^" "" PKG_LIB "${SIMPLE_LIB}")
foreach(PKG_LIB POEMS ATC AWPMD H5MD MESONT)
if(PKG_${PKG_LIB})
string(TOLOWER "${PKG_LIB}" PKG_LIB)
if(PKG_LIB STREQUAL "mesont")
enable_language(Fortran)

0
cmake/Modules/Packages/SDPD.cmake → cmake/Modules/Packages/DPD-SMOOTH.cmake
View File

2
cmake/Modules/Packages/ML-IAP.cmake
View File

@ -25,7 +25,7 @@ if(MLIAP_ENABLE_PYTHON)
endif()
set(MLIAP_BINARY_DIR ${CMAKE_BINARY_DIR}/cython)
set(MLIAP_CYTHON_SRC ${LAMMPS_SOURCE_DIR}/MLIAP/mliap_model_python_couple.pyx)
set(MLIAP_CYTHON_SRC ${LAMMPS_SOURCE_DIR}/ML-IAP/mliap_model_python_couple.pyx)
get_filename_component(MLIAP_CYTHON_BASE ${MLIAP_CYTHON_SRC} NAME_WE)
file(MAKE_DIRECTORY ${MLIAP_BINARY_DIR})
add_custom_command(OUTPUT ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.cpp ${MLIAP_BINARY_DIR}/${MLIAP_CYTHON_BASE}.h

4
cmake/Modules/Packages/ML-PACE.cmake
View File

@ -14,8 +14,8 @@ execute_process(
WORKING_DIRECTORY ${CMAKE_BINARY_DIR}
)
file(GLOB PACE_EVALUATOR_INCLUDE_DIR ${CMAKE_BINARY_DIR}/lammps-user-pace-*/ML-PACE)
file(GLOB PACE_EVALUATOR_SOURCES ${CMAKE_BINARY_DIR}/lammps-user-pace-*/ML-PACE/*.cpp)
file(GLOB PACE_EVALUATOR_INCLUDE_DIR ${CMAKE_BINARY_DIR}/lammps-user-pace-*/USER-PACE)
file(GLOB PACE_EVALUATOR_SOURCES ${CMAKE_BINARY_DIR}/lammps-user-pace-*/USER-PACE/*.cpp)
list(FILTER PACE_EVALUATOR_SOURCES EXCLUDE REGEX pair_pace.cpp)
add_library(pace STATIC ${PACE_EVALUATOR_SOURCES})

96
cmake/presets/all_off.cmake
View File

@ -1,17 +1,89 @@
# preset that turns on all existing packages off. can be used to reset
# Preset that turns on all existing packages off. Can be used to reset
# 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 MESSAGE MISC ML-IAP MOLECULE
MPIIO MSCG OPT PERI PLUGIN POEMS PYTHON QEQ REPLICA RIGID SHOCK ML-SNAP SPIN
SRD VORONOI
ADIOS ATC AWPMD BROWNIAN BOCS CG-DNA CG-SDK
COLVARS DIFFRACTION DPD-REACT DRUDE EFF FEP H5MD
ML-HDNNP INTEL LATBOLTZ MANIFOLD MDI MEAM DPD-MESO
MESONT MGPT USER-MISC MOFFF MOLFILE NETCDF OPENMP
ML-PACE PHONON PLUMED PTM QMMM QTB ML-QUIP ML-RANN
REACTION REAXFF SCAFACOS DPD-SMOOTH MACHDYN SMTBQ SPH
TALLY UEF VTK YAFF DIELECTRIC)
set(ALL_PACKAGES
ADIOS
ASPHERE
ATC
AWPMD
BOCS
BODY
BROWNIAN
CG-DNA
CG-SDK
CLASS2
COLLOID
COLVARS
COMPRESS
CORESHELL
DIELECTRIC
DIFFRACTION
DIPOLE
DPD-MESO
DPD-REACT
DPD-SMOOTH
DRUDE
EFF
FEP
GPU
GRANULAR
H5MD
INTEL
KIM
KOKKOS
KSPACE
LATBOLTZ
LATTE
MACHDYN
MANIFOLD
MANYBODY
MC
MDI
MEAM
MESONT
MESSAGE
MGPT
MISC
ML-HDNNP
ML-IAP
ML-PACE
ML-QUIP
ML-RANN
ML-SNAP
MOFFF
MOLECULE
MOLFILE
MPIIO
MSCG
NETCDF
OPENMP
OPT
PERI
PHONON
PLUGIN
PLUMED
POEMS
PTM
PYTHON
QEQ
QMMM
QTB
REACTION
REAXFF
REPLICA
RIGID
SCAFACOS
SHOCK
SMTBQ
SPH
SPIN
SRD
TALLY
UEF
USER-MISC
VORONOI
VTK
YAFF)
foreach(PKG ${ALL_PACKAGES})
set(PKG_${PKG} OFF CACHE BOOL "" FORCE)

100
cmake/presets/all_on.cmake
View File

@ -1,19 +1,91 @@
# preset that turns on all existing packages. using the combination
# this preset followed by the nolib.cmake preset should configure a
# LAMMPS binary, with as many packages included, that can be compiled
# Preset that turns on all existing packages. Using the combination
# of this preset followed by the nolib.cmake preset should configure
# a LAMMPS binary, with as many packages included, that can be compiled
# 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 MESSAGE MISC ML-IAP MOLECULE
MPIIO MSCG OPT PERI PLUGIN POEMS PYTHON QEQ REPLICA RIGID SHOCK ML-SNAP SPIN
SRD VORONOI
ADIOS ATC AWPMD BROWNIAN BOCS CG-DNA CG-SDK
COLVARS DIFFRACTION DPD-REACT DRUDE EFF FEP H5MD
ML-HDNNP INTEL LATBOLTZ MANIFOLD MDI MEAM DPD-MESO
MESONT MGPT USER-MISC MOFFF MOLFILE NETCDF OPENMP
ML-PACE PHONON PLUMED PTM QMMM QTB ML-QUIP ML-RANN
REACTION REAXFF SCAFACOS DPD-SMOOTH MACHDYN SMTBQ SPH
TALLY UEF VTK YAFF DIELECTRIC)
set(ALL_PACKAGES
ADIOS
ASPHERE
ATC
AWPMD
BOCS
BODY
BROWNIAN
CG-DNA
CG-SDK
CLASS2
COLLOID
COLVARS
COMPRESS
CORESHELL
DIELECTRIC
DIFFRACTION
DIPOLE
DPD-MESO
DPD-REACT
DPD-SMOOTH
DRUDE
EFF
FEP
GPU
GRANULAR
H5MD
INTEL
KIM
KOKKOS
KSPACE
LATBOLTZ
LATTE
MACHDYN
MANIFOLD
MANYBODY
MC
MDI
MEAM
MESONT
MESSAGE
MGPT
MISC
ML-HDNNP
ML-IAP
ML-PACE
ML-QUIP
ML-RANN
ML-SNAP
MOFFF
MOLECULE
MOLFILE
MPIIO
MSCG
NETCDF
OPENMP
OPT
PERI
PHONON
PLUGIN
PLUMED
POEMS
PTM
PYTHON
QEQ
QMMM
QTB
REACTION
REAXFF
REPLICA
RIGID
SCAFACOS
SHOCK
SMTBQ
SPH
SPIN
SRD
TALLY
UEF
USER-MISC
VORONOI
VTK
YAFF)
foreach(PKG ${ALL_PACKAGES})
set(PKG_${PKG} ON CACHE BOOL "" FORCE)

75
cmake/presets/mingw-cross.cmake
View File

@ -1,13 +1,68 @@
set(WIN_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE GPU
GRANULAR KSPACE LATTE MANYBODY MC MISC ML-IAP MOLECULE OPT
PERI POEMS QEQ REPLICA RIGID SHOCK ML-SNAP SPIN SRD VORONOI
ATC AWPMD BOCS BROWNIAN CG-DNA CG-SDK
COLVARS DIFFRACTION DPD-REACT DRUDE EFF FEP
ML-HDNNP INTEL MANIFOLD MDI MEAM DPD-MESO
MESONT USER-MISC MGPT MOFFF MOLFILE OPENMP
PHONON PTM QTB REACTION REAXFF
DPD-SMOOTH MACHDYN SMTBQ SPH TALLY UEF
YAFF DIELECTRIC)
set(WIN_PACKAGES
ASPHERE
ATC
AWPMD
BOCS
BODY
BROWNIAN
CG-DNA
CG-SDK
CLASS2
COLLOID
COLVARS
COMPRESS
CORESHELL
DIELECTRIC
DIFFRACTION
DIPOLE
DPD-MESO
DPD-REACT
DPD-SMOOTH
DRUDE
EFF
FEP
GPU
GRANULAR
INTEL
KSPACE
LATTE
MACHDYN
MANIFOLD
MANYBODY
MC
MDI
MEAM
MESONT
MGPT
MISC
ML-HDNNP
ML-IAP
ML-SNAP
MOFFF
MOLECULE
MOLFILE
OPENMP
OPT
PERI
PHONON
POEMS
PTM
QEQ
QTB
REACTION
REAXFF
REPLICA
RIGID
SHOCK
SMTBQ
SPH
SPIN
SRD
TALLY
UEF
USER-MISC
VORONOI
YAFF)
foreach(PKG ${WIN_PACKAGES})
set(PKG_${PKG} ON CACHE BOOL "" FORCE)

59
cmake/presets/most.cmake
View File

@ -2,13 +2,58 @@
# external libraries. Compared to all_on.cmake some more unusual packages
# are removed. The resulting binary should be able to run most inputs.
set(ALL_PACKAGES ASPHERE BODY CLASS2 COLLOID COMPRESS CORESHELL DIPOLE
GRANULAR KSPACE MANYBODY MC MISC ML-IAP MOLECULE OPT PERI
PLUGIN POEMS PYTHON QEQ REPLICA RIGID SHOCK ML-SNAP SPIN SRD VORONOI
BROWNIAN BOCS CG-DNA CG-SDK COLVARS
DIFFRACTION DPD-REACT DRUDE EFF FEP MEAM
DPD-MESO USER-MISC MOFFF OPENMP PHONON REACTION
REAXFF DPD-SMOOTH SPH MACHDYN UEF YAFF DIELECTRIC)
set(ALL_PACKAGES
ASPHERE
BOCS
BODY
BROWNIAN
CG-DNA
CG-SDK
CLASS2
COLLOID
COLVARS
COMPRESS
CORESHELL
DIELECTRIC
DIFFRACTION
DIPOLE
DPD-MESO
DPD-REACT
DPD-SMOOTH
DRUDE
EFF
FEP
GRANULAR
KSPACE
MACHDYN
MANYBODY
MC
MEAM
MISC
ML-IAP
ML-SNAP
MOFFF
MOLECULE
OPENMP
OPT
PERI
PHONON
PLUGIN
POEMS
PYTHON
QEQ
REACTION
REAXFF
REPLICA
RIGID
SHOCK
SPH
SPIN
SRD
UEF
USER-MISC
VORONOI
YAFF)
foreach(PKG ${ALL_PACKAGES})
set(PKG_${PKG} ON CACHE BOOL "" FORCE)

33
cmake/presets/nolib.cmake
View File

@ -1,11 +1,34 @@
# preset that turns off all packages that require some form of external
# library or special compiler (fortran or cuda) or equivalent.
set(PACKAGES_WITH_LIB COMPRESS GPU KIM KOKKOS LATTE MESSAGE MPIIO MSCG
PYTHON VORONOI
ADIOS ATC AWPMD H5MD ML-HDNNP LATBOLTZ MOLFILE
MESONT MDI NETCDF ML-PACE PLUMED QMMM ML-QUIP
SCAFACOS MACHDYN VTK)
set(PACKAGES_WITH_LIB
ADIOS
ATC
AWPMD
COMPRESS
GPU
H5MD
KIM
KOKKOS
LATBOLTZ
LATTE
MACHDYN
MDI
MESONT
MESSAGE
ML-HDNNP
ML-PACE
ML-QUIP
MOLFILE
MPIIO
MSCG
NETCDF
PLUMED
PYTHON
QMMM
SCAFACOS
VORONOI
VTK)
foreach(PKG ${PACKAGES_WITH_LIB})
set(PKG_${PKG} OFF CACHE BOOL "" FORCE)