From 959f52dbf562ceeb1053fc22be986fdc5112a6ce Mon Sep 17 00:00:00 2001 From: Christoph Junghans Date: Sun, 24 Nov 2019 10:31:15 -0700 Subject: tinker: initial commit (#13869) --- var/spack/repos/builtin/packages/tinker/package.py | 24 +++++ .../packages/tinker/tinker-8.7.1-cmake.patch | 113 +++++++++++++++++++++ 2 files changed, 137 insertions(+) create mode 100644 var/spack/repos/builtin/packages/tinker/package.py create mode 100644 var/spack/repos/builtin/packages/tinker/tinker-8.7.1-cmake.patch (limited to 'var') diff --git a/var/spack/repos/builtin/packages/tinker/package.py b/var/spack/repos/builtin/packages/tinker/package.py new file mode 100644 index 0000000000..aefee75ba7 --- /dev/null +++ b/var/spack/repos/builtin/packages/tinker/package.py @@ -0,0 +1,24 @@ +# Copyright 2013-2019 Lawrence Livermore National Security, LLC and other +# Spack Project Developers. See the top-level COPYRIGHT file for details. +# +# SPDX-License-Identifier: (Apache-2.0 OR MIT) + + +from spack import * + + +class Tinker(CMakePackage): + """The Tinker molecular modeling software is a complete and general + package for molecular mechanics and dynamics, with some special + features for biopolymers. + """ + + homepage = "https://dasher.wustl.edu/tinker/" + url = "https://dasher.wustl.edu/tinker/downloads/tinker-8.7.1.tar.gz" + + version('8.7.1', sha256='0d6eff8bbc9be0b37d62b6fd3da35bb5499958eafe67aa9c014c4648c8b46d0f') + patch('tinker-8.7.1-cmake.patch') + + depends_on('fftw') + + root_cmakelists_dir = 'source' diff --git a/var/spack/repos/builtin/packages/tinker/tinker-8.7.1-cmake.patch b/var/spack/repos/builtin/packages/tinker/tinker-8.7.1-cmake.patch new file mode 100644 index 0000000000..e07d05a7dc --- /dev/null +++ b/var/spack/repos/builtin/packages/tinker/tinker-8.7.1-cmake.patch @@ -0,0 +1,113 @@ +From c31e54353cf587c83c823544849226840fdb26da Mon Sep 17 00:00:00 2001 +From: Christoph Junghans +Date: Sat, 23 Nov 2019 19:40:58 -0700 +Subject: [PATCH] add initial version of CMake build system + +--- + source/CMakeLists.txt | 94 +++++++++++++++++++++++++++++++++++++++++++ + 1 file changed, 94 insertions(+) + create mode 100644 source/CMakeLists.txt + +diff --git a/source/CMakeLists.txt b/source/CMakeLists.txt +new file mode 100644 +index 0000000..c1f9831 +--- /dev/null ++++ b/source/CMakeLists.txt +@@ -0,0 +1,94 @@ ++cmake_minimum_required(VERSION 3.10) ++ ++project(tinker VERSION 8.7.1 LANGUAGES Fortran) ++ ++include(GNUInstallDirs) ++find_package(PkgConfig REQUIRED) ++pkg_check_modules(FFTW3 REQUIRED IMPORTED_TARGET fftw3) ++ ++add_library(tinker ++ action.f active.f align.f analysis.f analyz.f angang.f angbnd.f ++ angles.f angpot.f angtor.f argue.f ascii.f atmlst.f atomid.f atoms.f ++ attach.f baoab.f basefile.f bath.f beeman.f bicubic.f bitor.f bitors.f ++ bndpot.f bndstr.f bonds.f born.f bound.f bounds.f boxes.f bussi.f ++ calendar.f cell.f center.f charge.f chgpen.f chgpot.f chgtrn.f ++ chkpole.f chkring.f chkxyz.f cholesky.f chrono.f chunks.f clock.f ++ cluster.f column.f command.f connect.f connolly.f control.f couple.f ++ cspline.f ctrpot.f cutoffs.f damping.f deflate.f delete.f deriv.f ++ diagq.f diffeq.f dipole.f disgeo.f disp.f dma.f domega.f dsppot.f ++ eangang.f eangang1.f eangang2.f eangang3.f eangle.f eangle1.f ++ eangle2.f eangle3.f eangtor.f eangtor1.f eangtor2.f eangtor3.f ebond.f ++ ebond1.f ebond2.f ebond3.f ebuck.f ebuck1.f ebuck2.f ebuck3.f ++ echarge.f echarge1.f echarge2.f echarge3.f echgdpl.f echgdpl1.f ++ echgdpl2.f echgdpl3.f echgtrn.f echgtrn1.f echgtrn2.f echgtrn3.f ++ edipole.f edipole1.f edipole2.f edipole3.f edisp.f edisp1.f edisp2.f ++ edisp3.f egauss.f egauss1.f egauss2.f egauss3.f egeom.f egeom1.f ++ egeom2.f egeom3.f ehal.f ehal1.f ehal2.f ehal3.f eimprop.f eimprop1.f ++ eimprop2.f eimprop3.f eimptor.f eimptor1.f eimptor2.f eimptor3.f elj.f ++ elj1.f elj2.f elj3.f embed.f emetal.f emetal1.f emetal2.f emetal3.f ++ emm3hb.f emm3hb1.f emm3hb2.f emm3hb3.f empole.f empole1.f empole2.f ++ empole3.f energi.f energy.f eopbend.f eopbend1.f eopbend2.f eopbend3.f ++ eopdist.f eopdist1.f eopdist2.f eopdist3.f epitors.f epitors1.f ++ epitors2.f epitors3.f epolar.f epolar1.f epolar2.f epolar3.f erepel.f ++ erepel1.f erepel2.f erepel3.f erf.f erxnfld.f erxnfld1.f erxnfld2.f ++ erxnfld3.f esolv.f esolv1.f esolv2.f esolv3.f estrbnd.f estrbnd1.f ++ estrbnd2.f estrbnd3.f estrtor.f estrtor1.f estrtor2.f estrtor3.f ++ etors.f etors1.f etors2.f etors3.f etortor.f etortor1.f etortor2.f ++ etortor3.f eurey.f eurey1.f eurey2.f eurey3.f evcorr.f ewald.f extra.f ++ extra1.f extra2.f extra3.f faces.f fatal.f fft.f fft3d.f fftpack.f ++ field.f fields.f files.f final.f flatten.f fracs.f freeunit.f freeze.f ++ geometry.f getarc.f getint.f getkey.f getmol.f getmol2.f getnumb.f ++ getpdb.f getprm.f getref.f getstring.f gettext.f getword.f getxyz.f ++ ghmcstep.f gkstuf.f gradient.f gradrgd.f gradrot.f group.f groups.f ++ grpline.f gyrate.f hescut.f hessian.f hessn.f hessrgd.f hessrot.f ++ hpmf.f hybrid.f ielscf.f image.f impose.f improp.f imptor.f induce.f ++ inertia.f inform.f initatom.f initial.f initprm.f initres.f initrot.f ++ insert.f inter.f invbeta.f invert.f iounit.f jacobi.f kanang.f ++ kangang.f kangle.f kangs.f kangtor.f kantor.f katom.f katoms.f kbond.f ++ kbonds.f kcharge.f kchgtrn.f kchrge.f kcpen.f kctrn.f kdipol.f ++ kdipole.f kdisp.f kdsp.f kewald.f kextra.f keys.f kgeom.f khbond.f ++ kimprop.f kimptor.f kinetic.f kiprop.f kitors.f kmetal.f kmpole.f ++ kmulti.f kopbend.f kopbnd.f kopdist.f kopdst.f korbit.f korbs.f ++ kpitor.f kpitors.f kpolar.f kpolr.f krepel.f krepl.f ksolv.f kstbnd.f ++ kstrbnd.f kstrtor.f ksttor.f ktors.f ktorsn.f ktortor.f ktrtor.f ++ kurey.f kurybr.f kvdw.f kvdwpr.f kvdws.f lattice.f lbfgs.f light.f ++ lights.f limits.f linmin.f makeint.f makeref.f makexyz.f math.f ++ maxwell.f mdinit.f mdrest.f mdsave.f mdstat.f mdstuf.f mechanic.f ++ merck.f merge.f minima.f molcul.f moldyn.f molecule.f moment.f ++ moments.f mplpot.f mpole.f mrecip.f mutant.f mutate.f nblist.f neigh.f ++ nextarg.f nexttext.f nonpol.f nose.f nspline.f nucleo.f number.f ++ numeral.f numgrad.f ocvm.f omega.f opbend.f opdist.f openend.f ++ openmp.f optinit.f optsave.f orbital.f orbits.f orient.f orthog.f ++ output.f overlap.f params.f paths.f pbstuf.f pdb.f phipsi.f picalc.f ++ piorbs.f pistuf.f pitors.f pme.f pmestuf.f pmpb.f polar.f polgrp.f ++ polopt.f polpcg.f polpot.f poltcg.f polymer.f potent.f potfit.f ++ pressure.f prmkey.f promo.f prtdyn.f prterr.f prtint.f prtmol2.f ++ prtpdb.f prtprm.f prtseq.f prtxyz.f ptable.f qmstuf.f qrfact.f ++ quatfit.f random.f rattle.f readdyn.f readgau.f readgdma.f readint.f ++ readmol.f readmol2.f readpdb.f readprm.f readseq.f readxyz.f refer.f ++ repel.f replica.f reppot.f resdue.f respa.f restrn.f rgddyn.f ++ rgdstep.f rigid.f ring.f rings.f rmsfit.f rotbnd.f rotlist.f rotpole.f ++ rxnfld.f rxnpot.f scales.f sdstep.f search.f sequen.f server.f ++ shakeup.f shunt.f sigmoid.f simplex.f sizes.f sktstuf.f socket.f ++ solute.f sort.f square.f stodyn.f strbnd.f strtor.f suffix.f surface.f ++ surfatom.f switch.f syntrn.f tarray.f tcgstuf.f temper.f titles.f ++ tncg.f torphase.f torpot.f torque.f tors.f torsions.f tortor.f tree.f ++ trimtext.f unitcell.f units.f uprior.f urey.f urypot.f usage.f ++ valfit.f vdw.f vdwpot.f verlet.f version.f vibs.f virial.f volume.f ++ warp.f xtals.f xyzatm.f zatom.f zclose.f zcoord.f) ++install(TARGETS tinker LIBRARY DESTINATION ${CMAKE_INSTALL_LIBDIR} ARCHIVE ++ DESTINATION ${CMAKE_INSTALL_LIBDIR}) ++ ++foreach(_BIN ++ alchemy analyze anneal archive bar correlate crystal diffuse ++ distgeom document dynamic gda intedit intxyz minimize minirot ++ minrigid mol2xyz molxyz monte newton newtrot nucleic optimize ++ optirot optrigid path pdbxyz polarize poledit potential ++ prmedit protein pss pssrigid pssrot radial saddle scan sniffer ++ spacefill spectrum superpose testgrad testhess testpair ++ testpol testrot testvir timer timerot torsfit valence vibbig ++ vibrate vibrot xtalfit xtalmin xyzedit xyzint xyzmol2 xyzpdb) ++ add_executable(${_BIN}.x ${_BIN}.f) ++ target_link_libraries(${_BIN}.x tinker PkgConfig::FFTW3) ++ install(TARGETS ${_BIN}.x DESTINATION ${CMAKE_INSTALL_BINDIR}) ++endforeach() +-- +2.23.0 + -- cgit v1.2.3-70-g09d2