From 897616f073a4da58fd48213db44a0e2cdcd83f1c Mon Sep 17 00:00:00 2001 From: Jógvan Magnus Haugaard Olsen Date: Sat, 8 Jan 2022 03:59:17 +0100 Subject: Dalton package: add versions and variants (#28226) * Update existing 2020.0 version to use tag * Add versions 2018.2 and master * Add patches for GCC/Intel * Use MPI compiler wrappers when +mpi * Constrain CMake build dependency (need >= 3.1) * Add variants for optional components (e.g QFIT library) --- .../builtin/packages/dalton/cbiexc-2018.2.patch | 57 +++++++++++++ var/spack/repos/builtin/packages/dalton/package.py | 79 ++++++++++++------ .../builtin/packages/dalton/pelib-2020.0.patch | 11 +++ .../builtin/packages/dalton/pelib-master.patch | 11 +++ .../builtin/packages/dalton/soppa-2018.2.patch | 93 ++++++++++++++++++++++ 5 files changed, 225 insertions(+), 26 deletions(-) create mode 100644 var/spack/repos/builtin/packages/dalton/cbiexc-2018.2.patch create mode 100644 var/spack/repos/builtin/packages/dalton/pelib-2020.0.patch create mode 100644 var/spack/repos/builtin/packages/dalton/pelib-master.patch create mode 100644 var/spack/repos/builtin/packages/dalton/soppa-2018.2.patch (limited to 'var') diff --git a/var/spack/repos/builtin/packages/dalton/cbiexc-2018.2.patch b/var/spack/repos/builtin/packages/dalton/cbiexc-2018.2.patch new file mode 100644 index 0000000000..d242fa431c --- /dev/null +++ b/var/spack/repos/builtin/packages/dalton/cbiexc-2018.2.patch @@ -0,0 +1,57 @@ +--- a/DALTON/include/cbiexc.h ++++ b/DALTON/include/cbiexc.h +@@ -1,34 +1,25 @@ + ! + ! cbiexc.h - Control common block for abacus/abaexc.F + ! +- LOGICAL SKIP, CUT, DIPSTR, ROTSTR, ROTVEL, FNAC, EXCTRP, +-CPFP +-C & SUMRUL, OOTV +- & SUMRUL, OOTV, MAGPRP, +-Cend-PFP +-CClark:7/1/2016 +- & STOPPW +- REAL*8 QMIN,QMAX,QSTEP +- REAL*8 VMIN,VMAX,VSTEP +- INTEGER LQ,LVEL +-CClark:end +- PARAMETER (MAXPP = 200) +- CHARACTER*8 LABAPP +- COMMON /PPLBL / LABAPP(MAXPP), LABSYM(MAXPP) +- COMMON /CBIEXC/ THREXC, +-CClark:7/1/2016 +- & QMIN,QMAX,QSTEP, +- & VMIN,VMAX,VSTEP, +- & LQ,LVEL, +-CClark:end +- & NEXCIT(8), MAXITE, MXNEXI, MXRM, ++ INTEGER, PARAMETER :: MAXPP = 200 ++ LOGICAL :: SKIP, CUT, DIPSTR, ROTSTR, ROTVEL, FNAC, EXCTRP, ++ & SUMRUL, OOTV, MAGPRP, STOPPW ++ INTEGER :: LQ, LVEL, NEXCIT(8), MAXITE, MXNEXI, MXRM, ++ & MXPHP, NABAPP, IPREXC, IPR1IN ++ REAL*8 :: QMIN, QMAX, QSTEP, VMIN, VMAX, VSTEP, QINP, ++ & THREXC ++ CHARACTER*8 :: LABAPP(MAXPP) ++ INTEGER :: LABSYM(MAXPP) ++! ++! ++ COMMON /PPLBL / LABAPP, LABSYM ++! LOGICAL ++ COMMON /CBIEXC/ SKIP, CUT, DIPSTR, ROTSTR, ROTVEL, FNAC, ++ & EXCTRP, SUMRUL, OOTV, MAGPRP, STOPPW, ++! INTEGER ++ & LQ, LVEL, NEXCIT, MAXITE, MXNEXI, MXRM, + & MXPHP, NABAPP, IPREXC, IPR1IN, +- & SKIP, CUT, DIPSTR, ROTSTR, ROTVEL, FNAC, EXCTRP, +-CPFP +-C & SUMRUL, OOTV +- & SUMRUL, OOTV, MAGPRP, +-Cend-PFP +-CClark:7/1/2016 +- & STOPPW +-CClark:end ++! REAL ++ & QINP, THREXC, QMIN, QMAX, QSTEP, VMIN, VMAX, ++ & VSTEP + ! -- end of abaexc.h -- diff --git a/var/spack/repos/builtin/packages/dalton/package.py b/var/spack/repos/builtin/packages/dalton/package.py index e38b430274..21ae6f87e1 100644 --- a/var/spack/repos/builtin/packages/dalton/package.py +++ b/var/spack/repos/builtin/packages/dalton/package.py @@ -7,40 +7,67 @@ from spack import * class Dalton(CMakePackage): - """ - The Dalto nprogram is designed to allow convenient, - automated determination of a largenumber of molecular properties - based on an HF, HF-srDFT, DFT, MP2, CC, CI, MCSCF or MC-srDFT - reference wave function. + """Molecular electronic-structure program with extensive + functionality for calculations of molecular properties + at the HF, DFT, MCSCF, MC-srDFT, and CC levels of theory. """ homepage = "https://daltonprogram.org" - git = 'https://gitlab.com/dalton/dalton.git' + git = 'https://gitlab.com/dalton/dalton.git' + + maintainers = ['foeroyingur'] + + version('master', branch='master', submodules=True) + version('2020.0', tag='2020.0', submodules=True) + version('2018.2', tag='2018.2', submodules=True) - version('2020.0', branch='Dalton2020.0', submodules=True) + variant('build_type', default='Release', values=('Debug', 'Release'), + description='CMake build type') + variant('ilp64', default=False, description='Use 64-bit integers') + variant('mpi', default=True, description='Use MPI') + variant('gen1int', default=True, description='Build Gen1Int library') + variant('pelib', default=True, when='~ilp64', + description='Build PE library to enable polarizable embedding calculations') + variant('pde', default=True, when='@2020.0: +pelib', + description='Enable polarizable density embedding through the PE library') + variant('qfitlib', default=True, description='Build QFIT library') - depends_on('blas') - depends_on('lapack') - depends_on('mpi') + depends_on('cmake@3.1:', type='build') + depends_on('blas', type='link') + depends_on('lapack', type='link') + with when('+pde'): + depends_on('hdf5+fortran', when='+mpi', type='link') + depends_on('hdf5+fortran~mpi', when='~mpi', type='link') + depends_on('mpi', when='+mpi', type=('build', 'link', 'run')) + + patch('pelib-master.patch', when='@master+mpi+pelib%gcc@10:', + working_dir='external/pelib') + patch('pelib-2020.0.patch', when='@2020.0+mpi+pelib%gcc@10:', + working_dir='external/pelib') + patch('soppa-2018.2.patch', when='@2018.2%intel') + patch('cbiexc-2018.2.patch', when='@2018.2%intel') + + conflicts('%gcc@10:', when='@2018.2', + msg='Dalton 2018.2 cannot be built with GCC >= 10, please use an older' + ' version or a different compiler suite.') def setup_run_environment(self, env): env.prepend_path('PATH', self.spec.prefix.join('dalton')) def cmake_args(self): - spec = self.spec - - args = ['-DENABLE_BUILTIN_BLAS=OFF', - '-DENABLE_BUILTIN_LAPACK=OFF', - '-DUSE_BUILTIN_LAPACK=OFF', - '-DENABLE_STATIC_LINKING=OFF', - '-DENABLE_MPI=ON', - '-DCMAKE_C_COMPILER={0}'.format( - spec['mpi'].prefix.bin.mpicc), - '-DCMAKE_CXX_COMPILER={0}'.format( - spec['mpi'].prefix.bin.mpicxx), - '-DCMAKE_Fortran_COMPILER={0}'.format( - spec['mpi'].prefix.bin.mpif90), - '-DMPIEXEC_MAX_NUMPROCS=128' - ] - + math_libs = self.spec['lapack'].libs + self.spec['blas'].libs + if '+mpi' in self.spec: + env['CC'] = self.spec['mpi'].mpicc + env['CXX'] = self.spec['mpi'].mpicxx + env['F77'] = self.spec['mpi'].mpif77 + env['FC'] = self.spec['mpi'].mpifc + args = ['-DEXPLICIT_LIBS:STRING={0}'.format(math_libs.ld_flags), + self.define('ENABLE_AUTO_BLAS', False), + self.define('ENABLE_AUTO_LAPACK', False), + self.define_from_variant('ENABLE_MPI', variant='mpi'), + self.define_from_variant('ENABLE_64BIT_INTEGERS', variant='ilp64'), + self.define_from_variant('ENABLE_GEN1INT', variant='gen1int'), + self.define_from_variant('ENABLE_PELIB', variant='pelib'), + self.define_from_variant('ENABLE_PDE', variant='pde'), + self.define_from_variant('ENABLE_QFITLIB', variant='qfitlib')] return args diff --git a/var/spack/repos/builtin/packages/dalton/pelib-2020.0.patch b/var/spack/repos/builtin/packages/dalton/pelib-2020.0.patch new file mode 100644 index 0000000000..4a03b0eaee --- /dev/null +++ b/var/spack/repos/builtin/packages/dalton/pelib-2020.0.patch @@ -0,0 +1,11 @@ +--- a/CMakeLists.txt ++++ b/CMakeLists.txt +@@ -101,7 +101,7 @@ elseif(CMAKE_Fortran_COMPILER_ID MATCHES "GNU") + set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} --coverage") + endif() + set(CMAKE_Fortran_FLAGS_RELEASE "${CMAKE_Fortran_FLAGS_RELEASE} -Ofast -mtune=native") +- set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -Og -pedantic -fcheck=all -fbacktrace -Wall -Wextra -Warray-temporaries -Wcharacter-truncation -Wconversion-extra -Wsurprising -Wimplicit-interface -Wimplicit-procedure -Wrealloc-lhs -Wrealloc-lhs-all") ++ set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -Og -fcheck=all -fbacktrace -Wall -Wextra -Warray-temporaries -Wcharacter-truncation -Wconversion-extra -Wsurprising -Wimplicit-interface -Wimplicit-procedure -Wrealloc-lhs -Wrealloc-lhs-all") + if(CMAKE_Fortran_COMPILER_VERSION VERSION_LESS "8.2.0") + set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -std=f2008ts") + else() diff --git a/var/spack/repos/builtin/packages/dalton/pelib-master.patch b/var/spack/repos/builtin/packages/dalton/pelib-master.patch new file mode 100644 index 0000000000..c8aa86bcd9 --- /dev/null +++ b/var/spack/repos/builtin/packages/dalton/pelib-master.patch @@ -0,0 +1,11 @@ +--- a/CMakeLists.txt ++++ b/CMakeLists.txt +@@ -107,7 +107,7 @@ elseif(CMAKE_Fortran_COMPILER_ID MATCHES "GNU") + set(CMAKE_Fortran_FLAGS "${CMAKE_Fortran_FLAGS} --coverage") + endif() + set(CMAKE_Fortran_FLAGS_RELEASE "${CMAKE_Fortran_FLAGS_RELEASE} -Ofast -march=native -mtune=native") +- set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -Og -pedantic -fcheck=all -fbacktrace -Wall -Wextra -Warray-temporaries -Wcharacter-truncation -Wconversion-extra -Wsurprising -Wimplicit-interface -Wimplicit-procedure -Wrealloc-lhs -Wrealloc-lhs-all") ++ set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -Og -fcheck=all -fbacktrace -Wall -Wextra -Warray-temporaries -Wcharacter-truncation -Wconversion-extra -Wsurprising -Wimplicit-interface -Wimplicit-procedure -Wrealloc-lhs -Wrealloc-lhs-all") + if(CMAKE_Fortran_COMPILER_VERSION VERSION_LESS "8.2.0") + set(CMAKE_Fortran_FLAGS_DEBUG "${CMAKE_Fortran_FLAGS_DEBUG} -std=f2008ts") + else() diff --git a/var/spack/repos/builtin/packages/dalton/soppa-2018.2.patch b/var/spack/repos/builtin/packages/dalton/soppa-2018.2.patch new file mode 100644 index 0000000000..20162322cb --- /dev/null +++ b/var/spack/repos/builtin/packages/dalton/soppa-2018.2.patch @@ -0,0 +1,93 @@ +--- a/DALTON/soppa/so_stoppw.F ++++ b/DALTON/soppa/so_stoppw.F +@@ -1,19 +1,22 @@ + C +-C /* Deck so_stoppw */ +- SUBROUTINE SO_STOPPW(STOPP,TRGOS,ISYMTR,IEXCI,EXENG,QVAL) ++ SUBROUTINE SO_STOPPW(RSTOPP,TRGOS,ISYMTR,IEXCI,EXENG,QVAL) + C + C This routine is part of the atomic integral directSOPPA program. +-C ++C The charge Z of the incoming ions is set to 1 here. + C Zhiwen Shi (Clark), Stephan P. A. Sauer, January 2016 +-C + C PURPOSE: Calculate Stopping Power. + C +-#include "implicit.h" +-#include "cbiexc.h" +-#include "ccorb.h" ++ implicit none ++#include "cbiexc.h" ! LVEL, MXNEXI ++#include "ccorb.h" ! NSYM ++#include "pi.h" ! PI + C +- DIMENSION STOPP(3,LVEL),TRGOS(3),EXENG(NSYM,MXNEXI) +- REAL*8 QVAL,VELOC,QMAXV,QMINV ++ REAL*8, INTENT(INOUT) :: RSTOPP(3,LVEL,2) ++ REAL*8, INTENT(IN) :: TRGOS(3), EXENG(NSYM,MXNEXI), QVAL ++ INTEGER, INTENT(IN) :: ISYMTR, IEXCI ++ REAL*8 :: VELOC, QMAXV, QMINV ++ REAL*8, PARAMETER :: D4 = 4.0D0 ++ INTEGER :: IVEL + C + C------------------ + C Add to trace. +@@ -28,19 +31,52 @@ C + DO IVEL=1, LVEL + C + VELOC = VMIN+(IVEL-1)*VSTEP +-C + QMAXV = VELOC*2 + QMINV = EXENG(ISYMTR,IEXCI)/VELOC + C + IF (QMINV .LE. QMAXV) THEN + C +- IF ((QVAL .GE. QMINV) .AND. (QVAL .LE. QMAXV)) THEN ++ IF ((QVAL .GE. QMINV) .AND. (QVAL .LE. QMAXV)) THEN ++C ++ RSTOPP(1,IVEL,1) = RSTOPP(1,IVEL,1) + TRGOS(1)*QSTEP* ++ & PI*D4/(QVAL*VELOC*VELOC) ++ RSTOPP(2,IVEL,1) = RSTOPP(2,IVEL,1) + TRGOS(2)*QSTEP* ++ & PI*D4/(QVAL*VELOC*VELOC) ++ RSTOPP(3,IVEL,1) = RSTOPP(3,IVEL,1) + TRGOS(3)*QSTEP* ++ & PI*D4/(QVAL*VELOC*VELOC) ++ ++ ENDIF ++C ++C The next line makes sure that the split integration will be applied ++C after the velocity is larger than half of Q value. ++C This velocity as half of chosen Q value corresponds to ++C the highest excitation energy for given basis set. ++C i.e. integration can be split after this velocity. ++C ++ IF (VELOC .GE. QINP/2.0d0) THEN ++C ++ IF ((QVAL .GE. QMINV) .AND. (QVAL .LE. QINP) ++ & .AND. (QVAL .LE. QMAXV)) THEN ++C ++ RSTOPP(1,IVEL,2) = RSTOPP(1,IVEL,2) + TRGOS(1)*QSTEP* ++ & PI*D4/(QVAL*VELOC*VELOC) ++ RSTOPP(2,IVEL,2) = RSTOPP(2,IVEL,2) + TRGOS(2)*QSTEP* ++ & PI*D4/(QVAL*VELOC*VELOC) ++ RSTOPP(3,IVEL,2) = RSTOPP(3,IVEL,2) + TRGOS(3)*QSTEP* ++ & PI*D4/(QVAL*VELOC*VELOC) ++C ++ ENDIF ++C ++ ELSEIF ((QVAL .GE. QMINV) .AND. (QVAL .LE. QMAXV)) THEN + C +- STOPP(1,IVEL) = STOPP(1,IVEL) + TRGOS(1)*QSTEP +- STOPP(2,IVEL) = STOPP(2,IVEL) + TRGOS(2)*QSTEP +- STOPP(3,IVEL) = STOPP(3,IVEL) + TRGOS(3)*QSTEP ++ RSTOPP(1,IVEL,2) = RSTOPP(1,IVEL,2) + TRGOS(1)*QSTEP* ++ & PI*D4/(QVAL*VELOC*VELOC) ++ RSTOPP(2,IVEL,2) = RSTOPP(2,IVEL,2) + TRGOS(2)*QSTEP* ++ & PI*D4/(QVAL*VELOC*VELOC) ++ RSTOPP(3,IVEL,2) = RSTOPP(3,IVEL,2) + TRGOS(3)*QSTEP* ++ & PI*D4/(QVAL*VELOC*VELOC) + C +- ENDIF ++ ENDIF + C + ENDIF + C -- cgit v1.2.3-70-g09d2