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authorYuri Victorovich <yuri@FreeBSD.org>2022-12-07 12:04:25 +0000
committerYuri Victorovich <yuri@FreeBSD.org>2022-12-07 12:04:25 +0000
commit7a261059bb57625c890a0444e77c28bbfd67153c (patch)
tree05172417b1dcfada41a46cdb1082ee3b4e1281df
parent16b25506b5d4b39c8c46798d7bc38f80bb6e4e75 (diff)
downloadports-7a261059bb57625c890a0444e77c28bbfd67153c.tar.gz
ports-7a261059bb57625c890a0444e77c28bbfd67153c.zip
science/mp2d: New port: Program for calculating the MP2D dispersion energy
-rw-r--r--science/Makefile1
-rw-r--r--science/mp2d/Makefile19
-rw-r--r--science/mp2d/distinfo3
-rw-r--r--science/mp2d/pkg-descr11
-rw-r--r--science/mp2d/pkg-plist4
5 files changed, 38 insertions, 0 deletions
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