git: 7a261059bb57 - main - science/mp2d: New port: Program for calculating the MP2D dispersion energy

The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=7a261059bb57625c890a0444e77c28bbfd67153c

commit 7a261059bb57625c890a0444e77c28bbfd67153c
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2022-12-07 12:04:25 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2022-12-07 12:04:25 +0000

    science/mp2d: New port: Program for calculating the MP2D dispersion energy
---
 science/Makefile       |  1 +
 science/mp2d/Makefile  | 19 +++++++++++++++++++
 science/mp2d/distinfo  |  3 +++
 science/mp2d/pkg-descr | 11 +++++++++++
 science/mp2d/pkg-plist |  4 ++++
 5 files changed, 38 insertions(+)

diff --git a/science/Makefile b/science/Makefile
index 2b60a49bfe35..f10f20e71e31 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -192,6 +192,7 @@
     SUBDIR += molscript
     SUBDIR += molsketch
     SUBDIR += mopac
+    SUBDIR += mp2d
     SUBDIR += mpb
     SUBDIR += mpqc
     SUBDIR += mrchem
diff --git a/science/mp2d/Makefile b/science/mp2d/Makefile
new file mode 100644
index 000000000000..87fbd82c82f8
--- /dev/null
+++ b/science/mp2d/Makefile
@@ -0,0 +1,19 @@
+PORTNAME=	mp2d
+DISTVERSION=	f20190610
+CATEGORIES=	science
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Program for calculating the MP2D dispersion energy
+WWW=		https://github.com/Chandemonium/MP2D
+
+LICENSE=	MIT
+LICENSE_FILE=	${WRKSRC}/LICENSE
+
+USES=		cmake:testing
+
+USE_GITHUB=	yes
+GH_ACCOUNT=	Chandemonium
+GH_PROJECT=	MP2D
+GH_TAGNAME=	c6c7f86
+
+.include <bsd.port.mk>
diff --git a/science/mp2d/distinfo b/science/mp2d/distinfo
new file mode 100644
index 000000000000..cd124fc9852c
--- /dev/null
+++ b/science/mp2d/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1670414281
+SHA256 (Chandemonium-MP2D-f20190610-c6c7f86_GH0.tar.gz) = 57c4f15a9bb2e862dd173b944b50a9b389f9d9fda7c5294f44c28663ab045946
+SIZE (Chandemonium-MP2D-f20190610-c6c7f86_GH0.tar.gz) = 28292
diff --git a/science/mp2d/pkg-descr b/science/mp2d/pkg-descr
new file mode 100644
index 000000000000..1b445e850427
--- /dev/null
+++ b/science/mp2d/pkg-descr
@@ -0,0 +1,11 @@
+MP2D is an open-source code (MIT license, see below) for calculating
+van der Waals dispersion for second-order Moller-Plesset pertubation
+theory. The calculation of the MP2D dispersion correction is analogous
+to MP2C:
+    E_MP2D = E_MP2 - E_UCHF + E_CKS
+
+The UCHF and CKS dispersion energies are calculated according to Grimme's D3
+method. The CKS coefficients identical to those used in D3. The UCHF
+coefficients were calculated specifically for this work. Dispersion
+coefficients are currently available for the following elements:
+    H, B, C, N, O, F, Ne, P, S, Cl, Ar, Br
diff --git a/science/mp2d/pkg-plist b/science/mp2d/pkg-plist
new file mode 100644
index 000000000000..0c5b2fdf2263
--- /dev/null
+++ b/science/mp2d/pkg-plist
@@ -0,0 +1,4 @@
+bin/mp2d
+%%DATADIR%%/CKS_C6coeffs.dat
+%%DATADIR%%/UCHF_C6coeffs.dat
+%%DATADIR%%/mp2d_parameters.dat