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| author | Yuri Victorovich <yuri@FreeBSD.org> | 2022-12-07 12:04:25 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2022-12-07 12:04:25 +0000 |
| commit | 7a261059bb57625c890a0444e77c28bbfd67153c (patch) | |
| tree | 05172417b1dcfada41a46cdb1082ee3b4e1281df /science | |
| parent | 16b25506b5d4b39c8c46798d7bc38f80bb6e4e75 (diff) | |
| download | ports-7a261059bb57625c890a0444e77c28bbfd67153c.tar.gz ports-7a261059bb57625c890a0444e77c28bbfd67153c.zip | |
science/mp2d: New port: Program for calculating the MP2D dispersion energy
Diffstat (limited to 'science')
| -rw-r--r-- | science/Makefile | 1 | ||||
| -rw-r--r-- | science/mp2d/Makefile | 19 | ||||
| -rw-r--r-- | science/mp2d/distinfo | 3 | ||||
| -rw-r--r-- | science/mp2d/pkg-descr | 11 | ||||
| -rw-r--r-- | science/mp2d/pkg-plist | 4 |
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 |