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feat(mtagro): remove vesin #3

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Merged
HaoZeke merged 17 commits into from
Feb 3, 2026
Merged

feat(mtagro): remove vesin #3

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aee078e
feat(mtapot): remove vesin, use DD pairlist
HaoZeke Jan 30, 2026
776093e
tst(mtaopt): fixup
HaoZeke Jan 30, 2026
61f7e88
bug(pairlists): subscribe correctly
HaoZeke Jan 30, 2026
9c30291
feat(mtagro): actually use the DD pairlist
HaoZeke Jan 30, 2026
28a581c
chore(mtagro): try to prevent CUDA errors
HaoZeke Feb 1, 2026
6727ce3
feat(mtagro): actually compute the virial
HaoZeke Feb 1, 2026
54583a9
bug(mtagro): use the public API for virial
HaoZeke Feb 2, 2026
9c0e5ea
chore(gromta): import LAMMPS interaction logic
HaoZeke Feb 2, 2026
8f82210
bug(mtagro): apply strain on atoms
HaoZeke Feb 2, 2026
eddad9d
chore(gromta): restructure with comments
HaoZeke Feb 2, 2026
644a4b7
chore(mtagro): use fixed width integers
HaoZeke Feb 2, 2026
376e568
chore(mtagro): cleanup with pick device
HaoZeke Feb 2, 2026
18797cc
chore(mtagro): handle cell shifts
HaoZeke Feb 2, 2026
dc77962
chore(gromta): conventionally pass device
HaoZeke Feb 2, 2026
5b22fbc
chore(mtagro): add a bit of docs..
HaoZeke Feb 2, 2026
6431739
chore(pbc): rework and handle no pbc
HaoZeke Feb 2, 2026
b4468ad
chore(gromta): correctly identify shifts
HaoZeke Feb 2, 2026
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19 changes: 0 additions & 19 deletions cmake/gmxManageMetatomic.cmake
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Original file line number Diff line number Diff line change
Expand Up @@ -111,9 +111,6 @@ if(NOT GMX_METATOMIC STREQUAL "OFF")
set(METATOMIC_TORCH_VERSION "0.1.7")
set(METATOMIC_TORCH_SHA256 "726f5711b70c4b8cc80d9bc6c3ce6f3449f31d20acc644ab68dab083aa4ea572")

set(VESIN_VERSION "0.4.1")
set(VESIN_GIT_TAG "87dcad999fec47b29ab21be9662ef283edc7530b")

set(DOWNLOAD_METATENSOR_DEFAULT ON)
find_package(metatensor_torch ${METATENSOR_TORCH_VERSION} QUIET)
if (metatensor_torch_FOUND)
Expand Down Expand Up @@ -168,23 +165,7 @@ if(NOT GMX_METATOMIC STREQUAL "OFF")
find_package(metatomic_torch REQUIRED ${METATOMIC_TORCH_VERSION})
endif()

# always fetch vesin
FetchContent_Declare(
vesin
GIT_REPOSITORY https://github.com/Luthaf/vesin.git
GIT_TAG ${VESIN_GIT_TAG}
)

FetchContent_MakeAvailable(vesin)
install(TARGETS vesin EXPORT libgromacs
LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR}
ARCHIVE DESTINATION ${CMAKE_INSTALL_LIBDIR}
RUNTIME DESTINATION ${CMAKE_INSTALL_BINDIR}
INCLUDES DESTINATION ${CMAKE_INSTALL_INCLUDEDIR}
)

list(APPEND GMX_COMMON_LIBRARIES
vesin
metatensor
metatomic_torch
metatensor_torch
Expand Down
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