Message ID | 20221007152148.32591-10-david.elsing@posteo.net |
---|---|
State | Accepted |
Headers | show |
Series | None | expand |
Am Freitag, dem 07.10.2022 um 15:21 +0000 schrieb David Elsing: > * gnu/packages/chemistry.scm (coordgenlibs): New variable. > --- > gnu/packages/chemistry.scm | 27 +++++++++++++++++++++++++++ > 1 file changed, 27 insertions(+) > > diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm > index 6eb1e4a694..1510cbab41 100644 > --- a/gnu/packages/chemistry.scm > +++ b/gnu/packages/chemistry.scm > @@ -791,3 +791,30 @@ (define-public maeparser > (synopsis "Maestro file parser") > (description "maeparser is a parser for Schrodinger Maestro > files.") > (license license:expat))) > + > +(define-public coordgenlibs > + (package > + (name "coordgenlibs") > + (version "3.0.1") > + (source (origin > + (method git-fetch) > + (uri (git-reference > + (url > "https://github.com/schrodinger/coordgenlibs/") > + (commit (string-append "v" version)))) > + (file-name (git-file-name name version)) > + (sha256 > + (base32 > + > "0d09x3v38i9y184bml020bq7xizdrdwng38qmdxlplzfhqkjdidv")))) > + (build-system cmake-build-system) > + (native-inputs (list boost)) > + (inputs (list maeparser)) > + (arguments > + (list > + #:configure-flags > + #~(list "-DCOORDGEN_RIGOROUS_BUILD=OFF" > + "-DCOORDGEN_USE_MAEPARSER=ON"))) > + (home-page "https://github.com/schrodinger/coordgenlibs/") > + (synopsis "2D coordinate generation") > + (description "@code{coordgenlibs} contains algorithms to > generate 2D > +coordinates. It has an emphasis on quality rather than speed.") It emphasises quality over speed. That being said, is it that hard to generate points? What's the full context here? > + (license license:bsd-3)))
Liliana Marie Prikler <liliana.prikler@gmail.com> writes: > Am Freitag, dem 07.10.2022 um 15:21 +0000 schrieb David Elsing: >> * gnu/packages/chemistry.scm (coordgenlibs): New variable. >> --- >> gnu/packages/chemistry.scm | 27 +++++++++++++++++++++++++++ >> 1 file changed, 27 insertions(+) >> >> diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm >> index 6eb1e4a694..1510cbab41 100644 >> --- a/gnu/packages/chemistry.scm >> +++ b/gnu/packages/chemistry.scm >> @@ -791,3 +791,30 @@ (define-public maeparser >> (synopsis "Maestro file parser") >> (description "maeparser is a parser for Schrodinger Maestro >> files.") >> (license license:expat))) >> + >> +(define-public coordgenlibs >> + (package >> + (name "coordgenlibs") >> + (version "3.0.1") >> + (source (origin >> + (method git-fetch) >> + (uri (git-reference >> + (url >> "https://github.com/schrodinger/coordgenlibs/") >> + (commit (string-append "v" version)))) >> + (file-name (git-file-name name version)) >> + (sha256 >> + (base32 >> + >> "0d09x3v38i9y184bml020bq7xizdrdwng38qmdxlplzfhqkjdidv")))) >> + (build-system cmake-build-system) >> + (native-inputs (list boost)) >> + (inputs (list maeparser)) >> + (arguments >> + (list >> + #:configure-flags >> + #~(list "-DCOORDGEN_RIGOROUS_BUILD=OFF" >> + "-DCOORDGEN_USE_MAEPARSER=ON"))) >> + (home-page "https://github.com/schrodinger/coordgenlibs/") >> + (synopsis "2D coordinate generation") >> + (description "@code{coordgenlibs} contains algorithms to >> generate 2D >> +coordinates. It has an emphasis on quality rather than speed.") > It emphasises quality over speed. That being said, is it that hard to > generate points? What's the full context here? Ah, it's 2D coordinates for molecules. :) >> + (license license:bsd-3)))
diff --git a/gnu/packages/chemistry.scm b/gnu/packages/chemistry.scm index 6eb1e4a694..1510cbab41 100644 --- a/gnu/packages/chemistry.scm +++ b/gnu/packages/chemistry.scm @@ -791,3 +791,30 @@ (define-public maeparser (synopsis "Maestro file parser") (description "maeparser is a parser for Schrodinger Maestro files.") (license license:expat))) + +(define-public coordgenlibs + (package + (name "coordgenlibs") + (version "3.0.1") + (source (origin + (method git-fetch) + (uri (git-reference + (url "https://github.com/schrodinger/coordgenlibs/") + (commit (string-append "v" version)))) + (file-name (git-file-name name version)) + (sha256 + (base32 + "0d09x3v38i9y184bml020bq7xizdrdwng38qmdxlplzfhqkjdidv")))) + (build-system cmake-build-system) + (native-inputs (list boost)) + (inputs (list maeparser)) + (arguments + (list + #:configure-flags + #~(list "-DCOORDGEN_RIGOROUS_BUILD=OFF" + "-DCOORDGEN_USE_MAEPARSER=ON"))) + (home-page "https://github.com/schrodinger/coordgenlibs/") + (synopsis "2D coordinate generation") + (description "@code{coordgenlibs} contains algorithms to generate 2D +coordinates. It has an emphasis on quality rather than speed.") + (license license:bsd-3)))