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Merge branch 'master' into lbfgs and update hessian/opt
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Signed-off-by: Conrad Hübler <[email protected]>
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conradhuebler committed Jan 7, 2024
2 parents fffbdda + e20b4c9 commit 989c1cc
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Showing 31 changed files with 3,570 additions and 317 deletions.
14 changes: 3 additions & 11 deletions CMakeLists.txt
Original file line number Diff line number Diff line change
Expand Up @@ -23,29 +23,20 @@ option (WriteMoreInfo
"Write statistic files with more info" OFF)

add_subdirectory(${PROJECT_SOURCE_DIR}/external/fmt EXCLUDE_FROM_ALL)
add_subdirectory(${PROJECT_SOURCE_DIR}/external/finite-diff/ EXCLUDE_FROM_ALL)

set(CMAKE_MODULE_PATH ${PROJECT_SOURCE_DIR}/cmake)

#if(NOT DEFINED ${CMAKE_BUILD_TYPE})
# set(CMAKE_BUILD_TYPE RelWithDebInfo)
#endif()

#include(FetchContent)
#FetchContent_Declare(
# finite-diff
# GIT_REPOSITORY https://github.com/zfergus/finite-diff.git
# GIT_TAG "v1.0.1"
# GIT_SHALLOW TRUE
#)
#FetchContent_MakeAvailable(finite-diff)


include_directories(SYSTEM ${PROJECT_SOURCE_DIR}/external/fmt/include
${PROJECT_SOURCE_DIR}/external/LBFGSpp/include
${PROJECT_SOURCE_DIR}/external/ripser
${PROJECT_SOURCE_DIR}/external/eigen-3.4.0
${PROJECT_SOURCE_DIR}/external/cpp-d4/include
${PROJECT_SOURCE_DIR}/external/finite-diff/src
${PROJECT_SOURCE_DIR}/external/)
include_directories(${PROJECT_SOURCE_DIR} ${PROJECT_BINARY_DIR} )

Expand Down Expand Up @@ -329,7 +320,8 @@ if(USE_D4)
target_link_libraries(curcuma_core curcuma_d4)
endif()

target_link_libraries(curcuma_core pthread fmt::fmt-header-only finitediff::finitediff)
#target_link_libraries(curcuma_core pthread fmt::fmt-header-only finitediff::finitediff)
target_link_libraries(curcuma_core pthread fmt::fmt-header-only )

if(WIN32) # Check if we are on Windows
else()
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1 change: 1 addition & 0 deletions README.md
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@@ -1,5 +1,6 @@
[![CodeFactor](https://www.codefactor.io/repository/github/conradhuebler/curcuma/badge)](https://www.codefactor.io/repository/github/conradhuebler/curcuma) [![Build](https://github.com/conradhuebler/curcuma/workflows/AutomaticBuild/badge.svg)](https://github.com/conradhuebler/curcuma/actions) [![DOI](https://zenodo.org/badge/DOI/10.5281/zenodo.4302722.svg)](https://doi.org/10.5281/zenodo.4302722)

![curcuma Logo](https://github.com/conradhuebler/curcuma/raw/master/misc/curcuma_II.png)

# Curcuma

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2 changes: 1 addition & 1 deletion external/CxxThreadPool
2 changes: 1 addition & 1 deletion external/tblite
Submodule tblite updated 49 files
+1 −0 app/CMakeLists.txt
+184 −2 app/cli.f90
+36 −3 app/cli_help.f90
+1 −0 app/driver.f90
+284 −0 app/driver_guess.f90
+45 −12 app/driver_run.f90
+3 −1 app/main.f90
+1 −0 app/meson.build
+67 −0 include/tblite/container.h
+4 −0 python/tblite/interface.py
+23 −1 python/tblite/library.py
+34 −0 python/tblite/test_interface.py
+2 −0 src/tblite/CMakeLists.txt
+185 −0 src/tblite/api/container.f90
+1 −1 src/tblite/api/context.f90
+26 −0 src/tblite/ceh/CMakeLists.txt
+127 −0 src/tblite/ceh/calculator.f90
+900 −0 src/tblite/ceh/ceh.f90
+33 −0 src/tblite/ceh/h0.f90
+21 −0 src/tblite/ceh/meson.build
+1 −0 src/tblite/data/CMakeLists.txt
+94 −0 src/tblite/data/covrad_ceh.f90
+1 −0 src/tblite/data/meson.build
+510 −0 src/tblite/double_dictionary.f90
+1 −0 src/tblite/integral/CMakeLists.txt
+276 −0 src/tblite/integral/diat_trafo.f90
+196 −1 src/tblite/integral/dipole.f90
+1 −0 src/tblite/integral/meson.build
+225 −1 src/tblite/integral/multipole.f90
+183 −1 src/tblite/integral/overlap.f90
+2 −0 src/tblite/meson.build
+16 −1 src/tblite/ncoord.f90
+2 −0 src/tblite/ncoord/CMakeLists.txt
+216 −0 src/tblite/ncoord/ceh_en.f90
+191 −0 src/tblite/ncoord/ceh_std.f90
+2 −0 src/tblite/ncoord/meson.build
+30 −8 src/tblite/output/ascii.f90
+1 −1 src/tblite/scf/iterator.f90
+1 −1 src/tblite/wavefunction.f90
+1 −1 src/tblite/wavefunction/guess.f90
+0 −1 src/tblite/wavefunction/type.f90
+311 −1 test/api/main.c
+2 −0 test/unit/CMakeLists.txt
+4 −0 test/unit/main.f90
+2 −0 test/unit/meson.build
+351 −0 test/unit/test_ceh.f90
+484 −0 test/unit/test_double_dictionary.f90
+204 −0 test/unit/test_integral_multipole.f90
+225 −0 test/unit/test_integral_overlap.f90
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