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Merge branch 'master' into vectorization

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evaleev committed Apr 11, 2019
2 parents c4fc1e1 + 18d987e commit 7472f34c2c77ac57597ac6e14ea38c5d18abf131
Showing 364 changed files with 623,272 additions and 15,300 deletions.
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os:
- linux
language: cpp
dist: xenial
env:
global:
- BUILD_PREFIX=/home/travis/_build
- INSTALL_PREFIX=/home/travis/_install
addons:
apt:
sources: &base_sources
- ubuntu-toolchain-r-test
sources: &clang8_sources
- llvm-toolchain-xenial-8
packages: &base_packages
- libgmp-dev
- automake
- cmake # for eigen
- libboost-dev

matrix:
fast_finish: true
include:
- compiler: gcc
env: GCC_VERSION=5 BUILD_TYPE=Debug
addons:
apt:
sources:
- *base_sources
packages:
- *base_packages
- g++-5
- gfortran-5
- compiler: gcc
env: GCC_VERSION=5 BUILD_TYPE=Release
addons:
apt:
sources:
- *base_sources
packages:
- *base_packages
- g++-5
- gfortran-5
- compiler: gcc
env: GCC_VERSION=6 BUILD_TYPE=Debug
addons:
apt:
sources:
- *base_sources
packages:
- *base_packages
- g++-6
- gfortran-6
- compiler: gcc
env: GCC_VERSION=6 BUILD_TYPE=Release
addons:
apt:
sources:
- *base_sources
packages:
- *base_packages
- g++-6
- gfortran-6
- compiler: gcc
env: GCC_VERSION=7 BUILD_TYPE=Debug
addons:
apt:
sources:
- *base_sources
packages:
- *base_packages
- g++-7
- gfortran-7
- compiler: gcc
env: GCC_VERSION=7 BUILD_TYPE=Release
addons:
apt:
sources:
- *base_sources
packages:
- *base_packages
- g++-7
- gfortran-7
- compiler: gcc
env: GCC_VERSION=8 BUILD_TYPE=Debug
addons:
apt:
sources:
- *base_sources
packages:
- *base_packages
- g++-8
- gfortran-8
- compiler: gcc
env: GCC_VERSION=8 BUILD_TYPE=Release
addons:
apt:
sources:
- *base_sources
packages:
- *base_packages
- g++-8
- gfortran-8
- compiler: clang
env: CLANG_VERSION=8 GCC_VERSION=8 BUILD_TYPE=Debug
addons:
apt:
sources:
- *base_sources
- *clang8_sources
packages:
- *base_packages
- clang-8
- libc++-8-dev
- libc++abi-8-dev
- gfortran-8
- compiler: clang
env: CLANG_VERSION=8 GCC_VERSION=8 BUILD_TYPE=Release
addons:
apt:
sources:
- *base_sources
- *clang8_sources
packages:
- *base_packages
- clang-8
- libc++-8-dev
- libc++abi-8-dev
- gfortran-8

install: true
before_install:
- env
- mkdir -p ${BUILD_PREFIX} && mkdir -p ${INSTALL_PREFIX}
script:
- ./bin/travisci_build_$TRAVIS_OS_NAME.sh
after_failure:
- cat include/libint2/config.h
- cat config.log
- cat export_build/config.log
- ls -l export_build
notifications:
email:
recipients:
- libint+travisci@valeyev.net
on_success: change
on_failure: always
105 CHANGES
@@ -0,0 +1,105 @@

LIBINT REVISION HISTORY

Following is a brief summary of changes made in each release of Libint.

- xxxx-yy-zz: 2.6.0-beta.1
- can read PBC-extended XYZ files

- 2019-04-09: 2.5.0
- New Fortran bindings to Libint by Patrick Seewald (https://github.com/pseewald); requires Fortran 2003 or later.
- validation target in exported library works correctly in absence of C++11 API
- cleanup of molden exporter
- Boost.Container's small_vector is only usable if the Boost version >= 1.61
- resolved issues #107, #115: missing #include's
- resolves issues #108: do not use bundled boost if possible
- resolved issue #118: workaround broken Intel C++ 2019 compiler bug
- updated libtool and catch2
- resolved numerous linking issues with -stdlib flags
- Molden exporter supports crystaline orbitals (JMOL extension)

- 2018-08-13: 2.5.0-beta.2
- fixed molden exporter
- 2-body core engine singleton re-initialization is thread-safe
- improved precision of Chebyshev Boys engine and made it the default for 1-e Coulomb ints
- fixed precision handling in reference Boys engine to support arbitrary precision
- resolved issue #105: libint2.h is again usable from C, added unit test
- shell uses Boost.Container's small_vector is available

- 2018-07-11: 2.5.0-beta.1
- resolved issue 90
- resolved issue 91: fixed formatting errors in def2-sv(p)-c, def2-tzvp-c, and def2-tzvpp-c basis set definitions
- resolved issue 95
- minor fixes for C++17 (includes PR 96 HT https://github.com/mfherbst)
- [generated lib only] ensure system boost/preprocessor.hpp is 1.57 or more recent;
reverts to bundled boost is system boost is too old
- resolved issue 97: checks variadic macro support in boost.preprocessor for the libint compiler
- C++ API produces correct 2- and 3-center 2-e derivatives
- added minimal non-HF validation tests for C++ API (only 2-body Coulomb)
- removed the following deprecated features:
- libint2::init
- libint2::cleanup
- deprecated the following features:
- Engine::set_oper (use Engine::set)
- Engine::set_braket (use Engine::set)
- minor C++ API improvements

- 2017-11-21: 2.4.2
- fixed vector.h for use on non-x86 platforms

- 2017-11-06: 2.4.1
- plugged leaky Engine::set_{param,oper,braket}
- fixed uninitialized value use by libint2::molden::Export
- eri test will only validate integrals over Cartesian Gaussians if Obara-Saika-Ahlrichs are used

- 2017-10-25: 2.4.0
- changed default to use user-provided boost over bundled boost + minor fixes

- 2017-10-11: 2.4.0-beta.4
- added support for precomputed pair data use in 2-body C++ API
- fixed the derivative VRRs for the electrostatic potential ints that were used since 2.4.0-beta.3
- fixed Cygwin compilation issues (#85)
- fixed generic derivative code (#86)

- 2017-08-03: 2.4.0-beta.3
- added support for spherical multipole integrals
- electrostatic potential ints use HRR
- configure scripts use AS_HELP_STRING

- 2017-05-18: 2.4.0-beta.2
- cgshell_ordering.h is no longer preprocessed by configure, and has shgshell_ordering.h counterpart
- added molden exporter

- 2017-05-18: 2.4.0-beta.1
- added support for configurable solid harmonic order (standard and GaussianXX only)
- real_t -> scalar_type and realvec_t -> value_type

- 2017-05-02: 2.3.0
- bumped the compiler source license to GPLv3, generated code is LGPLv3.
- replaced non-standard-conforming libint2::any with a homegrown C++17-conforming any;
std::any is used if available.

- 2017-03-29: 2.3.0-beta.6
- minor bug fixes introduced in beta.5

- 2017-03-28: 2.3.0-beta.5
- now use bundled boost preprocessor only
- added erf- and erfc-attenuated Coulomb 1-body ints
- improved const-correctness of C++11 API

- 2017-03-06: 2.3.0-beta.4
- fixed include path handling of in-place vs. installed generated headers (HT https://github.com/mfherbst)
- fixed 2-norm Schwarz computation in hf++

- 2017-01-12: 2.3.0-beta.3
- boys.h requires C++11; Chebyshev7 is the default Boys engine, Chebyshev3 is gone.

- 2016-12-15: 2.3.0-beta.2
- fixed a bug in r12 core integrals code
- added erf- and erfc-attenuated Coulomb integrals
- sanitize Eigen includes

- 2016-11-23: 2.3.0-beta.1
- read_dotxyz accepts bohr-to-angstrom conversion factor, the default is (still) 2010 CODATA


@@ -4,21 +4,22 @@ If you publish results using LIBINT, please cite it using:

An unmodified standard release:

LIBINT: A library for the evaluation of molecular integrals of many-body operators over Gaussian functions, Version 2.0.5
Libint: A library for the evaluation of molecular integrals of many-body operators over Gaussian functions, Version X.Y.Z
Edward F. Valeev, http://libint.valeyev.net/ .

A modified release:

LIBINT: A library for the evaluation of molecular integrals of many-body operators over Gaussian functions, Version 2.0.5
Libint: A library for the evaluation of molecular integrals of many-body operators over Gaussian functions, Version X.Y.Z
Edward F. Valeev, http://libint.valeyev.net/ . Modified by An Author, institution, location, year.

The literature citation in bibtex format is:
The literature citation for the present version in bibtex format is:

@Misc{Libint2,
author = "E.~F.~Valeev",
title = "A library for the evaluation of molecular integrals of many-body operators over Gaussian functions",
title = "Libint: A library for the evaluation of molecular integrals of many-body operators over Gaussian functions",
howpublished = "http://libint.valeyev.net/",
year = 2014
note = "version 2.5.0-beta.1",
year = 2018
}

Also, please include the scientific citations for the methods and basis
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