Date: Mon, 29 Sep 2025 07:51:43 GMT From: Yuri Victorovich <yuri@FreeBSD.org> To: ports-committers@FreeBSD.org, dev-commits-ports-all@FreeBSD.org, dev-commits-ports-main@FreeBSD.org Subject: git: 9a29c80a7b09 - main - science/dftd4: Add to pkg-descr Message-ID: <202509290751.58T7phrc059874@gitrepo.freebsd.org>
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The branch main has been updated by yuri: URL: https://cgit.FreeBSD.org/ports/commit/?id=9a29c80a7b09ff01bb439886fbfb71b5519328fb commit 9a29c80a7b09ff01bb439886fbfb71b5519328fb Author: Yuri Victorovich <yuri@FreeBSD.org> AuthorDate: 2025-09-29 07:34:04 +0000 Commit: Yuri Victorovich <yuri@FreeBSD.org> CommitDate: 2025-09-29 07:34:04 +0000 science/dftd4: Add to pkg-descr --- science/dftd4/pkg-descr | 14 ++++++++++++-- 1 file changed, 12 insertions(+), 2 deletions(-) diff --git a/science/dftd4/pkg-descr b/science/dftd4/pkg-descr index 19ae190643e6..5d459c6d9dff 100644 --- a/science/dftd4/pkg-descr +++ b/science/dftd4/pkg-descr @@ -1,2 +1,12 @@ -D4 is a generally applicable atomic-charge dependent london dispersion -correction calculator. +DFTD4 provides a generally applicable, charge-dependent London-dispersion +correction for Density Functional Theory (DFT) calculations and other +atomistic modeling methods. It addresses the missing van-der-Waals (vdW) +interactions from standard exchange-correlation functionals by approximating +them based solely on the system's structure, enabling rapid computation. + +This software can be linked as an external package to various DFT codes, +such as VASP, to add vdW energies, forces, and stresses for structure +relaxation and molecular dynamics simulations. It features functional-specific +parameters for numerous density functionals and offers API support for +Fortran, C, and Python, making it a versatile tool for computational +chemistry and physics.home | help
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