Base for librom-mgmol interface development #219
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dreamer2368
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dreamer2368
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jeanlucf22
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Apr 9, 2024
jeanlucf22
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* changed the Signal.h header file name. * additional routine to find scalapack library, if nothing is found. * ci workflow with test and format * changed branch name * ctest verbose * added --oversubscribe to cmake MPIEXEC_PREFLAGS variable. * parallel hdf5 package fix. also librom is included. * ci workflow only checks the first 20 tests. * minor fix * rom-fpmd driver and librom dependency in cmake. librom must be compiled before mgmol cmake. * cmake fix and toolchain file for LC quartz. * bug fix on FindSCALAPACK.cmake * librom-mgmol installation script for LC quartz.
jeanlucf22
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Apr 26, 2024
* changed the Signal.h header file name. * additional routine to find scalapack library, if nothing is found. * ci workflow with test and format * changed branch name * ctest verbose * added --oversubscribe to cmake MPIEXEC_PREFLAGS variable. * parallel hdf5 package fix. also librom is included. * ci workflow only checks the first 20 tests. * minor fix * rom-fpmd driver and librom dependency in cmake. librom must be compiled before mgmol cmake. * cmake fix and toolchain file for LC quartz. * bug fix on FindSCALAPACK.cmake * librom-mgmol installation script for LC quartz.
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Name change of
Signal.hsrc/tools/Signal.hcan be overlapped with a built-in header filesignal.hforcsignal. In some OS#includeis case-sensitive, while some others are not. This can cause a compile-time error, which is at least observed from arm64-linux environment. This header file is now renamed assrc/tools/Signal_mgmol.h.CI workflow for ROM development
ROMFPMDbranch. Now any pull requests toROMFPMDwill go through the github ci workflow.Future works
clang-formatis 14.0, while mgmol requires 6.0. The code style is not tested until we can resolve the version incompatibility.Scalapack cmake fix
cmake_modules/FindSCALAPACK.cmakenow further attempts to find scalapack from some hardcoded paths, if the library is not found.Installation on LC quartz with libROM
cmake_toolchain/quartz.default.cmakeprovides a default toolchain file for installing mgmol on LC quartz.scripts/module.quartzandscripts/build_quartz_libROM.shROM-FPMD driver
mgmol-rommgmol-rombased onsrc/rom_main.ccis the driver with ROM, being compiled only when cmake variableUSE_LIBROMis turned on. Currently this only instantiates a libROM vector object.