Data

Tools

Indexes

Applications

Experiments

Open Source Science

Recent Releases of libint

libint - 2.11.1

Release 2.11.1 includes misc fixes and support for recent compilers.

In addition to citing Libint2 as explained in file CITATION, please cite DOI .

- C++
Published by evaleev 10 months ago

libint - 2.11.0

Release 2.11.0 can compute exponential kernel integrals for a wider range of lengthscales/exponents.

In addition to citing Libint2 as explained in file CITATION, please cite DOI .

What's Changed

  • Powellsr/feature/gausian fit slater fallback by @powellsr in https://github.com/evaleev/libint/pull/365
  • eritest fixups by @evaleev in https://github.com/evaleev/libint/pull/364

Full Changelog: https://github.com/evaleev/libint/compare/v2.10.2...v2.11.0

- C++
Published by evaleev 11 months ago

libint - 2.10.2

Release 2.10.2 includes misc fixes.

In addition to citing Libint2 as explained in file CITATION, please cite DOI .

What's Changed

  • [cmake] fix consuming targets from the build tree by @evaleev in https://github.com/evaleev/libint/pull/360

Full Changelog: https://github.com/evaleev/libint/compare/v2.10.1...v2.10.2

- C++
Published by evaleev 11 months ago

libint - 2.10.1

Release 2.10.1 includes misc fixes.

In addition to citing Libint2 as explained in file CITATION, please cite DOI.

What's Changed

  • [cmake] introduce libint2_cxx-static by @evaleev in https://github.com/evaleev/libint/pull/358
  • Remove duplicate basis definitions in ANO-RCC-MB by @kshitij-05 in https://github.com/evaleev/libint/pull/357

Full Changelog: https://github.com/evaleev/libint/compare/v2.10.0...v2.10.1

- C++
Published by evaleev 11 months ago

libint - 2.10.0

Release 2.10.0 introduces support for configuration introspection, derivative electric Cartesian multipoles, introduces new basis sets (including atomic potentials for SAP), and several misc improvements.

In addition to citing Libint2 as explained in file CITATION, please cite DOI .

What's Changed

  • check CI status by @loriab in https://github.com/evaleev/libint/pull/339
  • full cmake 1/N: git and ref in configuration.cc by @loriab in https://github.com/evaleev/libint/pull/299
  • [cmake] Fix building on MinGW-w64 by @MehdiChinoune in https://github.com/evaleev/libint/pull/342
  • Allow access to Cartesian multipole derivatives by @EricaCMitchell in https://github.com/evaleev/libint/pull/340
  • Add ANO-RCC-MB basis set by @kshitij-05 in https://github.com/evaleev/libint/pull/354
  • Add cc-pV7Z and aug-cc-pV7Z basis sets by @powellsr in https://github.com/evaleev/libint/pull/352
  • Add SAP basis set by @kshitij-05 in https://github.com/evaleev/libint/pull/346
  • Added vector_traitssimd::VectorAVXFloat to correctly represent the properties of VectorAVXFloat by @johannes-menzel in https://github.com/evaleev/libint/pull/350
  • Fixes Molden file generation for solid harmonic bases by @dmejiar in https://github.com/evaleev/libint/pull/345

New Contributors

  • @MehdiChinoune made their first contribution in https://github.com/evaleev/libint/pull/342
  • @EricaCMitchell made their first contribution in https://github.com/evaleev/libint/pull/340
  • @powellsr made their first contribution in https://github.com/evaleev/libint/pull/352
  • @johannes-menzel made their first contribution in https://github.com/evaleev/libint/pull/350
  • @dmejiar made their first contribution in https://github.com/evaleev/libint/pull/345

Full Changelog: https://github.com/evaleev/libint/compare/v2.9.0...v2.10.0

- C++
Published by evaleev 11 months ago

libint - 2.9.0

Release 2.9.0 introduces DF basis generator, increases max L for exponential integrals, and several misc improvements.

In addition to citing Libint2 as explained in file CITATION, please cite DOI.

What's Changed

  • AM symbols list by @loriab in https://github.com/evaleev/libint/pull/325
  • narrow down the distribution of cartesian coordinates of shells produced by RandomShellSet by @evaleev in https://github.com/evaleev/libint/pull/327
  • increase tenno function interpolation table to support m<=36 by @evaleev in https://github.com/evaleev/libint/pull/329
  • add soversion to lone shared lib by @loriab in https://github.com/evaleev/libint/pull/331
  • can use modularized Boost, even if built as part of the main project by @evaleev in https://github.com/evaleev/libint/pull/333
  • bump Catch2 to 2.13.10, resolves #328 by @evaleev in https://github.com/evaleev/libint/pull/334
  • Automatic Density Fitting basis generator by @kshitij-05 in https://github.com/evaleev/libint/pull/281
  • l->symbol maps condensed to 1 definition for non-Python code by @evaleev in https://github.com/evaleev/libint/pull/335

New Contributors

  • @kshitij-05 made their first contribution in https://github.com/evaleev/libint/pull/281

Full Changelog: https://github.com/evaleev/libint/compare/v2.8.2...v2.9.0

- C++
Published by evaleev about 2 years ago

libint - 2.8.2

Release 2.8.2 addresses issue #308 and includes several minor improvements.

In addition to citing Libint2 as explained in file CITATION, please cite DOI 10.5281/zenodo.10620999

What's Changed

  • fix CI for setuptools=69 by @loriab in https://github.com/evaleev/libint/pull/319
  • update libtool to 2.4.7 + update config.{guess,sub} to 2024-01-01 by @evaleev in https://github.com/evaleev/libint/pull/322
  • fix BOOST_PP-related dispatch bug that affects 3-center derivatives when configured with --with-max-am=X --with-eri3-max-am=Y by @evaleev in https://github.com/evaleev/libint/pull/324

Full Changelog: https://github.com/evaleev/libint/compare/v2.8.1...v2.8.2

- C++
Published by evaleev about 2 years ago

libint - 2.8.1

Release 2.8.1 improves usability of Libint from CMake and addresses several API/build issues.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

What's Changed

  • add SONAME/SOVERSION by @debichem in https://github.com/evaleev/libint/pull/231
  • Update solidharmonics.h by @JonathonMisiewicz in https://github.com/evaleev/libint/pull/302
  • Reorder W integrals by @JonathonMisiewicz in https://github.com/evaleev/libint/pull/304
  • disables detection/use of latex2html by default by @evaleev in https://github.com/evaleev/libint/pull/305
  • fixup dvi and html builds in progman by @evaleev in https://github.com/evaleev/libint/pull/307

Full Changelog: https://github.com/evaleev/libint/compare/v2.8.0...v2.8.1

- C++
Published by evaleev about 2 years ago

libint - 2.8.0

Release 2.8.0 improves usability of Libint from CMake, introduces support for Windows, and several new API changes and features.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev about 2 years ago

libint - 2.7.2

Release 2.7.2 fixes evaluation of exponential integrals and insufficient precision of Taylor-based Boys engine.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev over 3 years ago

libint - 2.7.1

Release 2.7.1 contains miscellaneous fixes and improvements. See CHANGES for the list of changes since the last release.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev over 4 years ago

libint - 2.7.0

Release 2.7.0 contains numerous fixes and improvements. See CHANGES for the list of changes since the last release.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev over 4 years ago

libint - 2.7.0-beta.6

Release 2.7.0-beta.6 contains misc fixes and improvements.

DOI

- C++
Published by evaleev over 5 years ago

libint - 2.7.0-beta.5

Release 2.7.0-beta.5 is usable as a CMake subproject.

DOI

- C++
Published by evaleev almost 6 years ago

libint - 2.7.0-beta.4

Release 2.7.0-beta.4 includes minor fixes.

DOI

- C++
Published by evaleev about 6 years ago

libint - 2.7.0-beta.3

Release 2.7.0-beta.3 includes minor API extensions and build improvements.

DOI

- C++
Published by evaleev about 6 years ago

libint - 2.7.0-beta.2

Release 2.7.0-beta.2 includes minor API extensions and build improvements.

DOI

- C++
Published by evaleev over 6 years ago

libint - 2.7.0-beta.1

Release 2.7.0-beta.1 includes minor API extensions and build improvements.

DOI

- C++
Published by evaleev over 6 years ago

libint - 2.6.0

Release 2.6.0 includes improvements and bugfixes introduced in beta.1 through beta.7; major changes include support for exponential integrals (Slater and Yukawa) and proper cmake build of the exported libraries.

DOI

- C++
Published by evaleev over 6 years ago

libint - 2.6.0-beta.7

Release 2.6.0-beta.7 includes minor fixes and improvements.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev over 6 years ago

libint - 2.6.0-beta.6

Release 2.6.0-beta.6 includes minor fixes and improvements.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev over 6 years ago

libint - 2.6.0-beta.5

Release 2.6.0-beta.5 includes minor fixes and improvements.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev over 6 years ago

libint - 2.6.0-beta.4

Release 2.6.0-beta.4 supports analytic computation of (derivative) integrals over Slater geminal and Yukawa potential.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev over 6 years ago

libint - 2.6.0-beta.3

Release 2.6.0-beta.3 amended the CMake build of the exported lib to work out-of-source.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev almost 7 years ago

libint - 2.6.0-beta.2

Release 2.6.0-beta.2 switched exported lib build to CMake.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev almost 7 years ago

libint - 2.6.0-beta.1

Release 2.6.0-beta.1 includes CMake module finder.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev almost 7 years ago

libint - 2.5.0

Release 2.5.0 includes numerous improvements and bug fixes (see file CHANGES for more details).

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev almost 7 years ago

libint - 2.5.0-beta.2

Release 2.5.0 (beta2) includes numerous improvements and bug fixes.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev over 7 years ago

libint - 2.5.0-beta.1

Release 2.5.0 (beta1) includes numerous improvements and bug fixes.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev over 7 years ago

libint - 2.4.2

Release 2.4.2 fixes usability on non-86 platforms.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev over 8 years ago

libint - 2.4.1

Release 2.4.1 fixes a memory leak in Engine::set_{param,oper,braket} + minor fixes.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev over 8 years ago

libint - 2.4.0

Release 2.4.0 includes all changes in 2.4.0 betas + minor usability improvements.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev over 8 years ago

libint - 2.4.0-beta.4

Release 2.4.0-beta.4 fixes issues 85 and 86 and other bugs, and adds ability to utilize precomputed shell pair data in 2-body integrals.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev over 8 years ago

libint - 2.4.0-beta.3

Release 2.4.0-beta.3 provides spherical multipole integrals, more efficient elecpot integrals, and includes other misc improvements.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev over 8 years ago

libint - 2.4.0-beta.2

Release 2.4.0-beta.2 can export LCAO coefficients to Molden.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev almost 9 years ago

libint - 2.4.0-beta.1

Release 2.4.0 supports configurable solid harmonic order and includes minor API changes.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev almost 9 years ago

libint - 2.3.1

Release 2.3.1 includes minor fixes.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev almost 9 years ago

libint - 2.3.0

Release 2.3.0 supports more operator types, has an improved API, and is released under GPL3/LGPL3.

In addition to citing release as explained in file CITATION, please cite DOI

- C++
Published by evaleev almost 9 years ago

libint - 2.3.0-beta.6

Release 2.3.0 (beta6) includes minor bug fixes.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev almost 9 years ago

libint - 2.3.0-beta.5

Release 2.3.0 (beta5) includes attenuated 1-body Coulomb integrals and minor fixes.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev almost 9 years ago

libint - 2.3.0-beta.4

Release 2.3.0 (beta4) includes minor improvements.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev about 9 years ago

libint - 2.3.0-beta.3

Release 2.3.0 (beta3) includes improvements and bug fixes of the Boys function engine.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

- C++
Published by evaleev about 9 years ago

libint - 2.3.0-beta.2

Release 2.3.0 (beta2) includes improvements and bug fixes of the C++11 API.

In addition to citing Libint2 as explained in file CITATION, please cite DOI

.

- C++
Published by evaleev about 9 years ago

libint - 2.3.0-beta.1

Release 2.3.0 (beta1) includes minor improvements to the C++11 API.

In addition to the standard Libint citation (see file CITATION), cite DOI

- C++
Published by evaleev over 9 years ago

libint - 2.2.0

Stable 2.2.0 release includes functioning C++11 API with universal Engine class supporting up to 2nd derivatives of 1- and 2-body ints (the latter with 2, 3, and 4 functions).

In addition to the standard Libint citation (see file CITATION), citeDOI

- C++
Published by evaleev over 9 years ago

libint - 2.1.0

Stable 2.1.0 release includes functioning C++11 API including partial derivative support. Look for complete derivative support in 2.2.0-beta (in universal Engine class).

- C++
Published by evaleev almost 10 years ago

libint - 2.1.0 2nd beta milestone

Added support for multipole ints.

- C++
Published by evaleev almost 11 years ago