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new cmake harness#205

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evaleev wants to merge 123 commits intomasterevaleev/libint:masterfrom features/new-cmake-harnessevaleev/libint:features/new-cmake-harnessCopy head branch name to clipboard

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Commits on Sep 10, 2020

• this builds a library entirely with cmake

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• build static and shared. process version and soversion.

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• builds and works with psi4 libint2 branch

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  ed896f0

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• more cmake tidying

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• cmake info passing fixes

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  9d33d32

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• fixes

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• cmake_module_path fix

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• am_eri defaulting, take 4

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• opt_am fix

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• try some gmp variations for windows

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• adapt for windows

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• adapt for windows: srandom --> srand

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• adapt for windows: random --> rand

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• adapt for windows

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• adapt for windows

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• adapt for windows

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• adapt for windows

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• adapt for windows

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• adapt for windows

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• adapt for windows

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• adapt for windows

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• adapt for windows

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• adapt for windows

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• adapt for windows

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• adapt for windows

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• switch to generate, export, library 3-step CMake flow

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• am component improvements

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• debug

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• debug

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• debug

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• config printing

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• config printing

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• fpic handling

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• fpic again

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• add generic code option

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• add testing to library

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• more windows mods

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• more output please

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• more windows mods

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• more windows mods

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• more windows mods

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• more windows mods

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• win pokgin

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• no more stars in basis names

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• increase stack on win

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• win stack in the right place

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• strdup win

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• add libint_pragma changes, fixes #160

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Commits on Sep 22, 2020

• fix more (n2) in test. bundle boost with export. max_am[_eri3] advice. update copyright.

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Commits on Sep 28, 2020

• Adds eri3 and eri2 components, so if need library to compile 3-center ints.

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Commits on Sep 29, 2020

• missed a ref for export

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Commits on Oct 21, 2020

• Fix freeing of aligned memory on Windows

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Commits on Oct 22, 2020

• Merge pull request #1 from andysim/l2cmake

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• boost detection for export, notes

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Commits on Oct 23, 2020

• minor notes

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Commits on Jan 26, 2021

• psi4OptionsTools -> options, + fixed booleanize01 when dealing with CACHE vars

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• removed almost all ExternalProject instances

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Commits on Jan 27, 2021

• rewrote library exporting stages

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• generated library builds and passes tests

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• upgraded catch2 to 2.13.4, resolves #202

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Commits on Jan 31, 2021

• Merge branch 'master' into features/new-cmake-harness

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Commits on Jun 25, 2021

• typo

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• reduced contention in nuclear ints engine due to unnecessary shared_ptr copying

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• minor cleanup to avoid copies of operator params

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Commits on Jul 4, 2021

• Merge branch 'master' into features/new-cmake-harness

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• typos

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• fixup option_with_default

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• enable C language before building library

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• [ci] switch to cmake harness for everything

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Commits on Jul 5, 2021

• [ci] disable fortran for now

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• [ci] need to install libmpfr-dev on ubuntu runners

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• MakeVars.features -> features

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• hartree-fock++-validate.py exits if features file not found

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• exported library looks for PythonInterp to be able to properly validate HF tests

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• [ci] install built library before testing it from install tree

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• relocated all cmake "modules" to cmake/modules

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• generate source during compiler build

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• make tests subprojectable

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• [ci] build library using both ExternalProject and FetchContent

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• fixup

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Commits on Jul 6, 2021

• plug memory leaks in mpf numeric functions

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• [ci] try fixing install issues by creating install dir

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• building library as subproject does not require running cmake second time

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• Merge remote-tracking branch 'origin/features/new-cmake-harness' into features/new-cmake-harness

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• clarify that only GMPXX is actually needed, not MPFR + improve dependency tracking of MPFR

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• executables not built by default

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• cleanup

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• wip ... unnecessary deps on mpfr/gmp removed + install of libint-Eigen3 target fixed

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Commits on Jul 7, 2021

• libint targets depend on Boost::boost, if present

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• fix install of externalproject and fetchcontent-based builds

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• comment

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• cleanup

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• fixed install target for ExternalProject-based build

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• int-{shared,static} are "bare" libraries (no Eigen or Boost), int-cxx-{shared,static} are Eigen+Boost libs

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• revived fortran

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• [ci] enable Fortran

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• pass Fortran and other flags to ExternalProjct_add more carefully

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• removed much of autotools harness

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• libint-libcompiler only needs GMPXX

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• moved tests to src/lib/libint/tests

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Commits on Jul 8, 2021

• moved compiler tests from src/bin/* to tests + reorg ... not finished

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• starting to revive compiler tests

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• library ExternalProject-based build fixups

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• moved INSTALL and LICENSE from export to src/lib/libint

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• removed more legacy build files

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Commits on Sep 10, 2021

• more work towards running libint-compiler-eri-test

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• generalizing component names

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• INSTALL -> INSTALL.md

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Commits on Jan 13, 2022

• Merge branch 'master' into features/new-cmake-harness

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• C++ API only available when both 1-body and some 2-body (ERI, ERI3, ERI2) ints are supported

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• amended 59db8d4

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• amend 09539e6

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• use "modern" if(COND) ... else() ... endif() convention

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Commits on Jan 14, 2022

• added missing BOOST_PP_STRINGIZE in boost pp stuff in build_libint

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• always UNITY_BUILD the generated library, never the compiler ... bump required CMake to 3.16

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• fixup and propagate changes of c5cc9aa into config.h.cmake.in

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• partially reverting 76b6605 since the resulting changes would be too massive ... let's stick with ERI rather than convert to twobody

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• fixup an #include

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• updated int_am to use "new" component names

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• update the comparison threshold for fortran/test-eri

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Commits on Jan 16, 2022

• Delete .project

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• added .gitignore

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Commits on Jan 18, 2022

• added default int-cxx-{shared,static} is compiled, not interface: it currently includes pre-instantiated Engine code, so should speed up compilation of consuming code tremendously

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