debian/0000755000000000000000000000000012223513564007171 5ustar debian/rules0000755000000000000000000000523012217571165010255 0ustar #!/usr/bin/make -f # -*- makefile -*- include /usr/share/mpi-default-dev/debian_defaults DEB_BUILD_ARCH=$(shell dpkg-architecture -qDEB_BUILD_ARCH) ifeq ($(DEB_BUILD_ARCH), i386) export FFTW3_ALIGN=-D__FFTW3_UNALIGNED else export FFTW3_ALIGN= endif export LIB_SCALAPACK=-lscalapack-$(ARCH_DEFAULT_MPI_IMPL) export LIB_BLACS=-lblacsCinit-$(ARCH_DEFAULT_MPI_IMPL) -lblacs-$(ARCH_DEFAULT_MPI_IMPL) export OMPI_MCA_orte_rsh_agent=/bin/false PLATFORM=Linux ARCH=`uname -m` FORT_C_NAME=gfortran %: dh $@ override_dh_auto_clean: (cd arch; ln -fs $(PLATFORM)-generic-$(FORT_C_NAME).popt $(PLATFORM)-$(ARCH)-$(FORT_C_NAME).popt) (cd makefiles; $(MAKE) ARCH=$(PLATFORM)-$(ARCH)-$(FORT_C_NAME) VERSION=popt distclean) (cd web/manual; rm -rf CP2K_INPUT; rm -f *.html *.xml) rm -f arch/$(PLATFORM)-$(ARCH)-$(FORT_C_NAME).* rm -rf LAST* TEST* dh_auto_clean override_dh_auto_build: (cd arch; ln -fs $(PLATFORM)-generic-$(FORT_C_NAME).popt $(PLATFORM)-$(ARCH)-$(FORT_C_NAME).popt) (cd makefiles; $(MAKE) ARCH=$(PLATFORM)-$(ARCH)-$(FORT_C_NAME) VERSION=popt all) (cd web/manual; $(CURDIR)/exe/*/cp2k.popt --xml) (cd web/manual; saxonb-xslt -o index.html -ext:on cp2k_input.xml cp2k_input.xsl) (cd web/manual; saxonb-xslt -o index_javascript.html -ext:on cp2k_input.xml cp2k_input_javascript.xsl) ifeq (,$(filter nocheck,$(DEB_BUILD_OPTIONS))) override_dh_auto_test: ln -nfs testresults LAST-$(PLATFORM)-$(ARCH)-$(FORT_C_NAME)-popt -(cd tools; ARCH=$(PLATFORM)-$(ARCH)-$(FORT_C_NAME) ./do_regtest -quick \ -config ../debian/regtest.config \ -restrictdir ATOM/regtest-2 \ -restrictdir DFTB/regtest-nonscc \ -restrictdir FE/regtest-2 \ -restrictdir Fist/regtest-2 \ -restrictdir MC/regtest \ -restrictdir NEB/regtest-3 \ -restrictdir QMMM/QS/regtest-2-erf \ -restrictdir QMMM/SE/regtest_2 \ -restrictdir QS/regtest-gapw-2 \ -restrictdir QS/regtest-gpw-1 \ -restrictdir QS/regtest-hfx-periodic \ -restrictdir QS/regtest-hfx-stress \ -restrictdir QS/regtest-linearscaling \ -restrictdir QS/regtest-nmr-2 \ -restrictdir QS/regtest-libxc \ -restrictdir QS/regtest-ot-refine \ -restrictdir SE/regtest-4 ) endif debian/cp2k-data.links0000644000000000000000000000007112111654735012001 0ustar /usr/share/cp2k/GTH_POTENTIALS /usr/share/cp2k/POTENTIAL debian/README.source0000644000000000000000000000021112167610227011343 0ustar cp2k for Debian --------------- The -testresults component has been taken from http://people.web.psi.ch/krack/cp2k/regtest/regtest.html debian/source/0000755000000000000000000000000012111654735010473 5ustar debian/source/format0000644000000000000000000000001412111654735011701 0ustar 3.0 (quilt) debian/watch0000644000000000000000000000017412217570751010230 0ustar # only follow the branches, so we know, when the next one is released version=3 http://sf.net/cp2k/cp2k-([\d.]+)\.tar\.bz2 debian/control0000644000000000000000000001132212217571062010573 0ustar Source: cp2k Section: science Priority: optional Maintainer: Debichem Team Uploaders: Michael Banck Build-Depends: bc, bison, debhelper (>= 7.0.50~), default-jre-headless, flex, gfortran, libblas-dev, libfftw3-dev, libint-dev, liblapack-dev, libsaxonb-java, libscalapack-mpi-dev, libxc-dev, mpi-default-dev Standards-Version: 3.9.4 Homepage: http://www.cp2k.org Vcs-Browser: http://anonscm.debian.org/viewvc/debichem/unstable/cp2k/ Vcs-Svn: svn://anonscm.debian.org/debichem/unstable/cp2k/ Package: cp2k Architecture: any Depends: cp2k-data (= ${source:Version}), ${misc:Depends}, ${shlibs:Depends} Description: Ab Initio Molecular Dynamics CP2K is a program to perform simulations of solid state, liquid, molecular and biological systems. It is especially aimed at massively parallel and linear scaling electronic structure methods and state-of-the-art ab-inito molecular dynamics (AIMD) simulations. Features include: . Ab-initio Electronic Structure Theory Methods using the QUICKSTEP module: . * Density-Functional Theory (DFT) energies and forces with various Exchange- Correlation (XC) functionals * Hartree-Fock (HF) energies and forces * Moeller-Plesset 2nd order perturbation theory (MP2) energies * Gas phase or Periodic boundary conditions (PBC) * Basis sets include various standard Gaussian-Type Orbitals (GTOs), Pseudo- potential plane-waves (PW), augmented plane waves (APW) and a mixed Gaussian and (augmented) plane wave approach (GPW / GAPW) * Pseudo-Potentials (PP) including the norm-conserving, seperable Goedecker-Teter-Hutter (GTH) PP * Local Density Approximation (LDA) XC functionals including SVWN3, SVWN5, PW92 and PADE * Gradient-corrected (GGA) XC functionals including BLYP, BP86, PW91, PBE and HCTH120 as well as the meta-GGA XC functional TPSS * Hybrid XC functionals with exact Hartree-Fock Exchange (HFX) including B3LYP, PBE0 and MCY3 * Double-hybrid XC functionals including B2PLYP and B2GPPLYP * Dispersion corrections via DFT-D2 and DFT-D3 pair-potential models * Density-Fitting for DFT via Bloechl or Density Derived Atomic Point Charges (DDAPC) charges and for HFX via Auxiliary Density Matrix Methods (ADMM) * Sparse matrix and prescreening techniques for linear-scaling Kohn-Sham (KS) matrix computation * Orbital Transformation (OT) or Direct Inversion of the iterative subspace (DIIS) self-consistent field (SCF) minimizer * Excited states via time-dependent DFT (TDDFT) . Ab-initio Molecular Dynamics: . * Born-Oppenheimer Molecular Dynamics (BOMD) * Ehrenfest Molecular Dynamics (EMD) * PS extrapolation of initial wavefunction * Time-reversible Always Stable Predictor-Corrector (ASPC) integrator * Approximate Car-Parinello like Langevin Born-Oppenheimer Molecular Dynamics . Mixed quantum-classical (QM/MM) simulations: . * Real-space multigrid approach for the evaluation of the Coulomb interactions between the QM and the MM part * Linear-scaling electrostatic coupling treating of periodic boundary conditions . Further Features include: . * Single-point energies, geometry optimizations and frequency calculations * Several nudged-elastic band (NEB) algorithms (B-NEB, IT-NEB, CI-NEB, D-NEB) for minimum energy path (MEP) calculations * Semi-Empirical calculations including the AM1, RM1, PM3, MNDO, MNDO-d, PNNL and PM6 parametrizations, density-functional tight-binding (DFTB) and self-consistent-polarization tight-binding (SCP-TB), with or without periodic boundary conditions * Classical Molecular Dynamics (MD) simulations in microcanonical ensemble (NVE) or canonical ensmble (NVT) with Nose-Hover and canonical sampling through velocity rescaling (CSVR) thermostats * Metadynamics including well-tempered Metadynamics for Free Energy calculations * Classical Force-Field (MM) simulations * Monte-Carlo (MC) KS-DFT simulations * Static (e.g. spectra) and dynamical (e.g. diffusion) properties . CP2K does not implement Car-Parinello Molecular Dynamics (CPMD). Package: cp2k-data Architecture: all Depends: ${misc:Depends}, ${shlibs:Depends} Description: Ab Initio Molecular Dynamics (data files) CP2K is a program to perform simulations of solid state, liquid, molecular and biological systems. It is especially aimed at massively parallel and linear scaling electronic structure methods and state-of-the-art ab-inito molecular dynamics (AIMD) simulations. . This package contains basis sets, pseudo-potentials and force-field parameters. debian/cp2k.examples0000644000000000000000000000053612111654735011576 0ustar tests/Fist/regtest/argon.inp tests/Fist/regtest-2/H2O-32_ewald.inp tests/Pimd/h2o_pint_qs_nose.inp tests/QS/C.inp tests/QS/regtest-ot-1/H2O.inp tests/QS/regtest-tddfpt/H2O_tddfpt-s-1.inp tests/QS/regtest-hfx/He-ri.inp tests/QMMM/SE/regtest/h2_dbg_0.inp tests/QMMM/QS/regtest-1/H2O-qmmm-gauss-10.inp tests/QMMM/QS/Ar-qmmm.inp tests/SE/regtest/h2o.inp debian/cp2k-data.dirs0000644000000000000000000000002012111654735011614 0ustar /usr/share/cp2k debian/cp2k-data.install0000644000000000000000000000111412220005636012315 0ustar tests/QS/GTH_POTENTIALS /usr/share/cp2k tests/QS/BASIS_SET /usr/share/cp2k tests/QS/BASIS_MOLOPT /usr/share/cp2k tests/QS/BASIS_ADMM /usr/share/cp2k tests/QS/EMSL_BASIS_SETS /usr/share/cp2k tests/QS/*.dat /usr/share/cp2k tests/Fist/sample_pot/charmm.pot /usr/share/cp2k tests/DFTB/uff_table /usr/share/cp2k tests/DFTB/scc /usr/share/cp2k tests/DFTB/nonscc /usr/share/cp2k tests/QMMM/QS/GTH_BASIS_SETS /usr/share/cp2k tests/QMMM/QS/MM_POTENTIAL /usr/share/cp2k web/manual/CP2K_INPUT /usr/share/doc/cp2k/html web/manual/*.{html,png,gif,js} /usr/share/doc/cp2k/html debian/upstream0000644000000000000000000000525612111654735010766 0ustar Name: CP2K Homepage: http://www.cp2k.org Other-References: http://manual.cp2k.org/trunk/references.html Repository-Browse: http://cp2k.svn.sourceforge.net/viewvc/cp2k/trunk/cp2k/ Reference: - Title: "CP2K version 2.2.426 (Release Version), the CP2K developers group: http://www.cp2k.org" Year: 2011 URL: http://www.cp2k.org - Author: J. VandeVondele and M. Krack and F. Mohamed and M. Parrinello and T. Chassaing and J. Hutter Title: "QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach" Journal: Comp. Phys. Comm. Year: 2005 Volume: 167 Number: 2 Pages: 103-128 DOI: 10.1016/j.cpc.2004.12.014 URL: http://www.sciencedirect.com/science/article/pii/S0010465505000615 - Author: Thomas D Kuhne and Matthias Krack and Fawzi R Mohamed and Michele Parrinello Title: "Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics" Journal: Phys. Rev. Lett. Year: 2007 Volume: 98 Number: 6 Pages: 066401 DOI: 10.1103/PhysRevLett.98.066401 PMID: 17358962 URL: http://prl.aps.org/abstract/PRL/v98/i6/e066401 eprint: http://prl.aps.org/pdf/PRL/v98/i6/e066401 - Author: Gerald Lippert and Jurg Hutter and Michele Parrinello Title: "A hybrid Gaussian and plane wave density functional scheme" Journal: Mol. Phys. Year: 1997 Volume: 92 Number: 3 Pages: 447-487 DOI: 10.1080/002689797170220 URL: http://www.tandfonline.com/doi/abs/10.1080/002689797170220 eprint: http://www.tandfonline.com/doi/pdf/10.1080/002689797170220 - Author: Gerald Lippert and Jurg Hutter and Michele Parrinello Title: "The Gaussian and augmented-plane-wave density functional method for ab initio molecular dynamics simulations" Journal: Theo. Chem. Acc. Year: 1999 Volume: 103 Number: 2 Pages: 124-140 DOI: 10.1007/s002140050523 URL: http://www.springerlink.com/content/7f52yxb1qy4nqawb/ eprint: http://www.springerlink.com/content/7f52yxb1qy4nqawb/fulltext.pdf - Author: Manuel Guidon and Florian Schiffmann and Jürg Hutter and Joost VandeVondele Title: "Ab initio molecular dynamics using hybrid density functionals" Journal: J. Chem. Phys. Year: 2008 Volume: 128 Number: 21 Pages: 214104 DOI: 10.1063/1.2931945 URL: http://jcp.aip.org/resource/1/jcpsa6/v128/i21/p214104_s1 - Author: Matthias Krack and Michele Parrinello Title: "All-electron ab-initio molecular dynamics" Journal: Phys. Chem. Chem. Phys. Year: 2000 Volume: 2 Number: 10 Pages: 2105-2112 DOI: 10.1039/b001167n URL: http://pubs.rsc.org/en/Content/ArticleLanding/2000/CP/b001167n eprint: http://pubs.rsc.org/en/content/articlepdf/2000/cp/b001167n debian/patches/0000755000000000000000000000000012223510227010611 5ustar debian/patches/testsuite_output.patch0000644000000000000000000000110612217570653015315 0ustar --- a/tools/do_regtest +++ b/tools/do_regtest @@ -519,6 +519,7 @@ input_file=`grep -v "#" TEST_FILES | ${awk} -v itest=$itest '{c=c+1;if (c==itest) print $1}'` # just one test right now, but this should generalize test_types=`grep -v "#" TEST_FILES | ${awk} -v itest=$itest '{c=c+1;if (c==itest) print $2}'` + echo "Running ${input_file}" output_file=${dir_out}/${dir}/${input_file}.out output_last=${dir_last}/${dir}/${input_file}.out ( ulimit -t ${job_max_time} -v 2000000 ; ${cp2k_prefix} ${input_file} ${cp2k_postfix} &> ${output_file} ) debian/patches/makeflags.patch0000644000000000000000000000261212223505362013571 0ustar --- /dev/null +++ b/arch/Linux-generic-gfortran.sopt @@ -0,0 +1,19 @@ +# +# gfortran arch file, currently for testing gfortran (svn version 4.3) +# status on http://gcc.gnu.org/bugzilla/show_bug.cgi?id=29975 +# +CC = cc +CPP = + +FC = gfortran +LD = gfortran + +AR = ar -r + +DFLAGS = -D__GFORTRAN -D__FFTSG -D__FFTW3 $(FFTW3_ALIGN) -D__LIBINT -D__LIBXC2 +CPPFLAGS = -C -traditional $(DFLAGS) +FCFLAGS = -g -Wall -O2 -ffast-math -funroll-loops -ftree-vectorize -ffree-form -ffree-line-length-none $(DFLAGS) +LDFLAGS = $(FCFLAGS) +LIBS = -llapack -lblas -lfftw3 -lint -lderiv -lxc + +OBJECTS_ARCHITECTURE = machine_gfortran.o --- /dev/null +++ b/arch/Linux-generic-gfortran.popt @@ -0,0 +1,19 @@ +# +# gfortran arch file, currently for testing gfortran (svn version 4.3) +# status on http://gcc.gnu.org/bugzilla/show_bug.cgi?id=29975 +# +CC = mpicc +CPP = + +FC = mpif90 +LD = gfortran + +AR = ar -r + +DFLAGS = -D__GFORTRAN -D__FFTSG -D__FFTW3 $(FFTW3_ALIGN) -D__LIBINT -D__LIBXC2 -D__parallel -D__BLACS -D__SCALAPACK +CPPFLAGS = -C -traditional $(DFLAGS) +FCFLAGS = -g -Wall -O2 -ffast-math -funroll-loops -ftree-vectorize -ffree-form -ffree-line-length-none $(DFLAGS) +LDFLAGS = $(FCFLAGS) +LIBS = -llapack -lblas -lfftw3 -lint -lderiv -lxc -lmpi -lmpif90 -lmpif77 $(LIB_BLACS) $(LIB_SCALAPACK) + +OBJECTS_ARCHITECTURE = machine_gfortran.o debian/patches/reset_cppflags_makdepf90.patch0000644000000000000000000000101312217570653016502 0ustar --- a/makefiles/Makefile +++ b/makefiles/Makefile @@ -414,7 +414,7 @@ # makedepf90: -test -d $(TOOLDIR)/makedepf90-build || ( mkdir makedepf90-build ; cp $(TOOLSRC)/makedepf90/* makedepf90-build ) - { cd makedepf90-build ; ./configure --prefix=$(TOOLDIR) --bindir=$(TOOLDIR) ; $(MAKE) VERSION="2.8.8cp2k" ; $(MAKE) install ; } + { cd makedepf90-build ; CPPFLAGS= ./configure --prefix=$(TOOLDIR) --bindir=$(TOOLDIR) ; $(MAKE) VERSION="2.8.8cp2k" ; $(MAKE) install ; } # # the rule how to generate the .o from the .F debian/patches/fortran_continuing_lines.patch0000644000000000000000000000367112217570653016757 0ustar --- a/src/qs_mo_types.F +++ b/src/qs_mo_types.F @@ -2213,8 +2213,7 @@ ELSE CALL cp_assert(.FALSE.,cp_failure_level,cp_assertion_failed,routineP,& "Unknown basis set type. "//& - CPSourceFileRef,& - only_ionode=.TRUE.) +CPSourceFileRef,only_ionode=.TRUE.) END IF ELSE @@ -2256,7 +2255,7 @@ ELSE CALL cp_assert(.FALSE.,cp_failure_level,cp_assertion_failed,routineP,& "Unknown basis type. "//& - CPSourceFileRef,& +CPSourceFileRef,& only_ionode=.TRUE.) END IF --- a/src/rtp_admm_methods.F +++ b/src/rtp_admm_methods.F @@ -122,7 +122,7 @@ IF ( .NOT. do_hfx ) THEN CALL cp_assert(.FALSE.,cp_warning_level,cp_assertion_failed,routineP,& "Wavefunction fitting requested without Hartree-Fock."//& - CPSourceFileRef,& +CPSourceFileRef,& only_ionode=.TRUE.) END IF @@ -141,7 +141,7 @@ IF ( n_rep_hf > 1 ) THEN CALL cp_assert(.FALSE.,cp_warning_level,cp_assertion_failed,routineP,& "ADMM can handle only one HF section."//& - CPSourceFileRef,& +CPSourceFileRef,& only_ionode=.TRUE.) END IF CALL get_rtp(rtp=rtp,admm_mos=rtp_coeff_aux_fit,error=error) --- a/src/qs_scf_post_gpw.F +++ b/src/qs_scf_post_gpw.F @@ -353,7 +353,7 @@ IF(n_rep==0.AND.p_loc_lumo)THEN CALL cp_assert(.FALSE.,cp_warning_level,cp_assertion_failed,routineP,& "No LIST_UNOCCUPIED was specified, therefore localization of unoccupied states will be skipped!"//& - CPSourceFileRef,& +CPSourceFileRef,& only_ionode=.TRUE.) p_loc_lumo=.FALSE. END IF debian/patches/data_files_standard_location.patch0000644000000000000000000001525712217570653017523 0ustar --- a/src/cp_files.F +++ b/src/cp_files.F @@ -312,6 +312,7 @@ CHARACTER(LEN=11) :: access_string, action_string, current_action, & current_form, form_string, pad_string, position_string, status_string CHARACTER(LEN=2*default_path_length) :: message + CHARACTER(LEN=2*default_path_length) :: new_file_name INTEGER :: debug_unit, istat LOGICAL :: exists, get_a_new_unit, & is_open @@ -359,43 +360,66 @@ debug_unit = 0 ! use default_output_unit for debugging END IF + new_file_name = TRIM(file_name) ! Check the specified input file name - INQUIRE (FILE=TRIM(file_name),EXIST=exists,OPENED=is_open,IOSTAT=istat) + INQUIRE (FILE=new_file_name,EXIST=exists,OPENED=is_open,IOSTAT=istat) IF (istat /= 0) THEN - WRITE (UNIT=message,FMT="(A,I0,A)")& - "An error occurred inquiring the file <"//TRIM(file_name)//& - "> (IOSTAT = ",istat,")" - CALL stop_program(routineN,moduleN,__LINE__,TRIM(message)) + WRITE (UNIT=message,FMT="(A,I0,A)")& + "An error occurred inquiring the file <"//TRIM(file_name)//& + "> (IOSTAT = ",istat,")" + CALL stop_program(routineN,moduleN,__LINE__,TRIM(message)) ELSE IF (status_string == "OLD") THEN IF (.NOT.exists) THEN - WRITE (UNIT=message,FMT="(A)")& - "The specified OLD file <"//TRIM(ADJUSTL(file_name))//& - "> cannot be opened. It does not exist." - CALL stop_program(routineN,moduleN,__LINE__,TRIM(message)) + ! Check the default location + new_file_name = '/usr/share/cp2k/'//TRIM(file_name) + INQUIRE (FILE=new_file_name,EXIST=exists,& + OPENED=is_open,IOSTAT=istat) + IF (istat /= 0) THEN + WRITE (UNIT=message,FMT="(A,I0,A)")& + "An error occurred inquiring the file <"//TRIM(new_file_name)//& + "> (IOSTAT = ",istat,")" + CALL stop_program(routineN,moduleN,__LINE__,TRIM(message)) + ELSE IF (.NOT.exists) THEN + ! Account for possible '../' prefix + new_file_name = '/usr/share/cp2k/scc/'//TRIM(file_name) + INQUIRE (FILE=new_file_name,EXIST=exists,& + OPENED=is_open,IOSTAT=istat) + IF (istat /= 0) THEN + WRITE (UNIT=message,FMT="(A,I0,A)")& + "An error occurred inquiring the file <"//TRIM(new_file_name)//& + "> (IOSTAT = ",istat,")" + CALL stop_program(routineN,moduleN,__LINE__,TRIM(message)) + ELSE IF (.NOT.exists) THEN + WRITE (UNIT=message,FMT="(A)")& + "The specified OLD file <"//TRIM(ADJUSTL(new_file_name))//& + "> cannot be opened. It does not exist." + CALL stop_program(routineN,moduleN,__LINE__,TRIM(message)) + END IF + END IF END IF END IF ! Open the specified input file IF (is_open) THEN - INQUIRE (FILE=TRIM(file_name),NUMBER=unit_number,& + INQUIRE (FILE=TRIM(new_file_name),NUMBER=unit_number,& ACTION=current_action,FORM=current_form) IF (TRIM(position_string) == "REWIND") REWIND (UNIT=unit_number) IF (TRIM(status_string) == "NEW") THEN CALL stop_program(routineN,moduleN,__LINE__,& "Attempt to re-open the existing OLD file <"//& - TRIM(file_name)//"> with status attribute NEW.") + TRIM(new_file_name)//"> with status attribute NEW.") END IF IF (TRIM(current_form) /= TRIM(form_string)) THEN CALL stop_program(routineN,moduleN,__LINE__,& "Attempt to re-open the existing "//& - TRIM(current_form)//" file <"//TRIM(file_name)//& + TRIM(current_form)//" file <"//TRIM(new_file_name)//& "> as "//TRIM(form_string)//" file.") END IF IF (TRIM(current_action) /= TRIM(action_string)) THEN CALL stop_program(routineN,moduleN,__LINE__,& "Attempt to re-open the existing file <"//& - TRIM(file_name)//"> with the modified ACTION attribute "//& + TRIM(new_file_name)//"> with the modified ACTION attribute "//& TRIM(action_string)//". The current ACTION attribute is "//& TRIM(current_action)//".") END IF @@ -405,16 +429,16 @@ IF (PRESENT(skip_get_unit_number)) THEN IF (skip_get_unit_number) get_a_new_unit = .FALSE. END IF - IF (get_a_new_unit) unit_number = get_unit_number(TRIM(file_name)) + IF (get_a_new_unit) unit_number = get_unit_number(TRIM(new_file_name)) IF (unit_number < 1) THEN WRITE (UNIT=message,FMT="(A)")& - "Cannot open the file <"//TRIM(ADJUSTL(file_name))//& + "Cannot open the file <"//TRIM(ADJUSTL(new_file_name))//& ">, because no unused logical unit number could be obtained." CALL stop_program(routineN,moduleN,__LINE__,TRIM(message)) END IF IF (TRIM(form_string)== "FORMATTED") THEN OPEN (UNIT=unit_number,& - FILE=TRIM(file_name),& + FILE=TRIM(new_file_name),& STATUS=TRIM(status_string),& ACCESS=TRIM(access_string),& FORM=TRIM(form_string),& @@ -424,7 +448,7 @@ IOSTAT=istat) ELSE OPEN (UNIT=unit_number,& - FILE=TRIM(file_name),& + FILE=TRIM(new_file_name),& STATUS=TRIM(status_string),& ACCESS=TRIM(access_string),& FORM=TRIM(form_string),& @@ -434,14 +458,14 @@ END IF IF (istat /= 0) THEN WRITE (UNIT=message,FMT="(A,I0,A,I0,A)")& - "An error occurred opening the file <"//TRIM(ADJUSTL(file_name))//& + "An error occurred opening the file <"//TRIM(ADJUSTL(new_file_name))//& "> with the unit number ",unit_number," (IOSTAT = ",istat,")" CALL stop_program(routineN,moduleN,__LINE__,TRIM(message)) END IF END IF IF (debug_unit > 0) THEN - INQUIRE (FILE=TRIM(file_name),OPENED=is_open,NUMBER=unit_number,& + INQUIRE (FILE=TRIM(new_file_name),OPENED=is_open,NUMBER=unit_number,& POSITION=position_string,NAME=message,ACCESS=access_string,& FORM=form_string,ACTION=action_string) WRITE (UNIT=debug_unit,FMT="(T2,A)") "BEGIN DEBUG "//TRIM(ADJUSTL(routineN)) debian/patches/series0000644000000000000000000000021012217601700012017 0ustar fortran_continuing_lines.patch makeflags.patch reset_cppflags_makdepf90.patch data_files_standard_location.patch testsuite_output.patch debian/TODO0000644000000000000000000000005012111654735007656 0ustar * Investigate a mixed OpenMP/MPI build debian/cp2k.links0000644000000000000000000000004112111654735011067 0ustar /usr/bin/cp2k.popt /usr/bin/cp2k debian/cp2k.install0000644000000000000000000000003112220005431011374 0ustar exe/*/cp2k.*opt /usr/bin debian/changelog0000644000000000000000000002274412223513250011044 0ustar cp2k (2.4.0-2) unstable; urgency=low * debian/patches/makeflags.patch: Added -lmpi to LIBS variable, fixes FTBFS on MPICH architectures. -- Michael Banck Fri, 04 Oct 2013 12:21:18 +0200 cp2k (2.4.0-1) unstable; urgency=low * New upstream release. + Fixes AMBER torsion energy (Closes: #706608) * New features include: + Resolution-of-the-identity RI-MP2 and RI-RPA energies + Non-local vDW corrections for XC functionals including B88-vDW, PBE-vDW and B97X-D + Various new XC functionals via LibXC support + Support for non-linear core corrected (NLCC) pseudopotentials + Adaptive QM/MM + Additional linear scaling algorithms and properties + ELPA parallel eigensolver support + Possibility of using image charges + Integrated basis set optimisation + PLUMED support [ Daniel Leidert ] * debian/control (DM-Upload-Allowed): Dropped. (Standards-Version): Bumped to 3.9.4. (Vcs-Browser, Vcs-Svn): Fixed vcs-field-not-canonical. * debian/watch: Fixed. * debian/patches/fftw3_unaligned.patch: Dropped (applied upstream). * debian/patches/dftb_atom_input_dependence.patch: Ditto. * debian/patches/series: Adjusted. [ Michael Banck ] * debian/rules (override_dh_auto_test): Update OMPI_MCA environment variable to orte_rsh_agent as the original plm_rsh_agent variable is deprecated. * debian/control (Build-Depends): Added libxc-dev. * debian/patches/makeflags.patch: Added support for libxc. * debian/rules (override_dh_auto_test): Added QS/regtest-libxc to testsuite directories. * debian/cp2k-data.install: Install all data files from tests/QS directory. * debian/patches/basis_set_error_631++Gxx.patch: Dropped (applied upstream). * debian/patches/gcc-4.8_fixes.patch: Likewise. * debian/cp2k.install: Moved documentation to ... * debian/cp2k-data.install: ... here. -- Michael Banck Mon, 23 Sep 2013 11:39:02 +0200 cp2k (2.3.0-1) unstable; urgency=low * New upstream release. New features include: + MP2 energies + Double-hybrid XC functionals including B2PLYP and B2GPPLYP + Self-Consistent-Polarization Tight-Binding (SCP-TB) method + Periodic Restrained Electrostatic Potential (RESP) charge fitting + Slater-type orbitals in the atomic code + Electron Localization Functions (ELF) * debian/patches/fortran_continuing_lines.patch: Refreshed. * debian/patches/reset_cppflags_makdepf90.patch: Likewise. * debian/control (Description): Updated. * debian/patches/makeflags.patch: Undefine CPP variable (Closes: #701263). * debian/patches/gcc-4.8_fixes.patch: New patch, fixes a build failure with gfortran-4.8, taken from upstream revision 12562. * debian/rules (override_dh_auto_test): Select less expensive tests where applicable and include some more tests for wider coverage. * debian/cp2k-data.install: Added tests/QS/t_sh_p_s_c.dat. * debian/control (Build-Depends): Added bc, used to calculate runtimes in the testsuite. -- Michael Banck Fri, 05 Jul 2013 14:00:40 +0200 cp2k (2.2.426-8) unstable; urgency=high * debian/patches/basis_set_error_631++Gxx.patch: New patch, fixes the parameters of the 6-31++G** basis set, which was missing the diffuse function, thus making it identical to the 6-31G*/6-31G** basis sets. Patch is taken from upstream revision 12850 (Closes: #705746). -- Michael Banck Fri, 19 Apr 2013 16:07:40 +0200 cp2k (2.2.426-7) unstable; urgency=low * debian/patches/dftb_atom_input_dependence.patch: Fix dependence on heavy atom sequence in DFTB calculations, taken from upstream revision 12753 (Closes: #702801). -- Michael Banck Mon, 11 Mar 2013 18:34:14 +0100 cp2k (2.2.426-6) unstable; urgency=low * debian/rules (FFTW3_ALIGN): New variable, set to '-D__FFTW3_UNALIGNED' on i386. * debian/patches/makeflags.patch: Include $(FFTW3_ALIGN) environment variable in $(DFLAGS). * debian/patches/fftw3_unaligned.patch: New patch, unconditionally adds the FFTW_UNALIGNED flag to the FFTW3 plan if __FFTW3_UNALIGNED is defined, thanks to Julian Taylor (Closes: #686874). * debian/control (Description): Added Metadynamics to capabilities. -- Michael Banck Fri, 07 Sep 2012 00:27:39 +0200 cp2k (2.2.426-5) unstable; urgency=low [ Michael Banck ] * debian/control (Description): Overhauled. * debian/upstream: New file. * debian/cp2k-data.install: Added tests/QS/dftd3.dat for the DFT-D3 pair potentials and tests/QS/t_c_g.dat for the truncated gamma function parameters. * debian/cp2k-data.install: Added tests/QS/BASIS_ADMM for the density-fitting basis sets. [ Andreas Tille ] * debian/upstream: Enhanced citation information. [ Daniel Leidert ] * debian/watch: Added. -- Michael Banck Mon, 03 Sep 2012 19:18:00 +0200 cp2k (2.2.426-4) unstable; urgency=low * debian/rules (override_dh_auto_test): Reactivate test suite again. Link to the testresults orig-tarball compontent for comparison and run some representative regression test suite directories. * debian/rules (override_dh_auto_test): Only run testsuite if DEB_BUILD_OPTIONS does not contain `nocheck', as per policy. * debian/README.source: New file. * debian/rules (override_dh_auto_build, override_dh_auto_clean): Build html input file documentation from xml output and remove html and xml files on clean. * debian/control (Build-Depends): Added libsaxonb-java and default-jre-headless. * debian/cp2k.install: Install generated input file documentation rather than the rest of the documentation. * debian/rules (OMPI_MCA_plm_rsh_agent): New variable, makes built executable run successfully in a chroot. * debian/patches/testsuite_output.patch: New patch, echoes the name of each test in order to produce some output and avoid timeouts. -- Michael Banck Sat, 24 Mar 2012 18:04:41 +0100 cp2k (2.2.426-3) unstable; urgency=low * debian/patches/makeflags.patch: Use -lmpif90 -lmpif77 which also work with mpich, instead of the -lmpi_f90 -lmpi_f77 variants. * debian/rules (PLATFORM): Hardcode to Linux for now. -- Michael Banck Sun, 19 Feb 2012 14:15:17 +0100 cp2k (2.2.426-2) unstable; urgency=low * debian/patches/makeflags.patch: Updated, so that $(CPPFLAGS) includes $(DLFAGS), making the fftw3 library getting actually used. * debian/control (Build-Depends): Added libint-dev. * debian/patches/makeflags.patch: Updated for libint. * debian/cp2k.examples: Added He-ri.inp as an examples using libint. * debian/patches/makeflags.patch: Added to -ffree-line-length-none to $(FCFLAGS), thanks to Aaron M. Ucko (Closes: #660176). * debian/rules: include /usr/share/mpi-default-dev/debian_defaults. * debian/rules (LIB_SCALAPACK): New variable, exporting the the scalapack library according to $(ARCH_DEFAULT_MPI_IMPL). * debian/patches/makeflags.patch: Added $(LIB_SCALAPACK) to parallel $(LIBS) variable. * debian/rules (LIB_BLACS): New variable, exporting the the blacs library according to $(ARCH_DEFAULT_MPI_IMPL). * debian/patches/makeflags.patch: Added $(LIB_BLACS) to parallel $(LIBS) variable. -- Michael Banck Sat, 18 Feb 2012 18:52:05 +0100 cp2k (2.2.426-1) unstable; urgency=low * New upstream release. * debian/patches/fortran_continuing_lines.patch: Refreshed. * Acknowledge NMU. * debian/control (Homepage): Updated. * debian/control (Vcs-Browser, Vcs-Svn): Fixed. * debian/copyright: Updated download location. * debian/patches/reset_cppflags_makdepf90.patch: Refreshed. * debian/patches/makeflags.patch: Removed -march=native from FCFLAGS. * debian/rules (override_dh_auto_clean): Generate platform-specific symlink for distclean as well (Closes: #641242). * debian/rules (override_dh_auto_test): Disable test suite for now, as no output verification is done. * debian/docs: Renamed to ... * debian/cp2k.docs: ... this. * debian/install: Renamed to ... * debian/cp2k.install: ... this. * debian/control (cp2k-data): New package, containing the basis sets, pseudopotentials and force-field parameters. * debian/cp2k-data.install: New file. * debian/cp2k-data.dirs: New file. * debian/cp2k.links: New file. * debian/patches/data_files_standard_location.patch: New patch, adds support for looking up data files in /usr/share/cp2k if they are not found in the location specified in the input file. * debian/rules (override_dh_auto_clean): Remove regression test outputs as well. * debian/cp2k-data.links: New file, linking GTH_POTENTIALS to the default POTENTIAL file name. * debian/cp2k.examples: New file. -- Michael Banck Mon, 13 Feb 2012 16:12:29 +0100 cp2k (2.1.637-2.1) unstable; urgency=low * Non-maintainer upload. * Build-Depend on flex and bison, to fix FTBFS (Closes: #641242) -- Aron Xu Fri, 20 Jan 2012 19:59:16 +0800 cp2k (2.1.637-2) unstable; urgency=low * debian/copyright: Clarify that recurse.f90 is under a BSDish license * debian/rules (clean): Run dh_clean as well. * debian/rules: Rename clean target to override_dh_auto_clean and remove dh_clean from it again. * debian/rules: Rename build target to override_dh_auto_build. -- Michael Banck Sun, 11 Sep 2011 17:21:15 +0200 cp2k (2.1.637-1) unstable; urgency=low * Initial upload (Closes: #518984). -- Michael Banck Thu, 08 Sep 2011 17:50:44 +0200 debian/cp2k.docs0000644000000000000000000000002612111654735010702 0ustar doc/tutorialCp2k.html debian/compat0000644000000000000000000000000212111654735010371 0ustar 7 debian/copyright0000644000000000000000000001034512111654735011131 0ustar This work was packaged for Debian by: Michael Banck on Fri, 03 Jun 2011 12:53:04 +0200 It was downloaded from: http://www.cp2k.org Upstream Authors: Axel Kohlmeyer, Christopher J. Mundy, Fawzi Mohamed, Florian Schiffmann, Gloria Tabacchi, Harald Forbert, Iain Bethune, William Kuo, Juerg Hutter, Matthias Krack, Marcella Iannuzzi, Manuel Guidon, Matthew McGrath, Thomas Kuehne, Teodoro Laino, Urban Borstnik. Joost VandeVondele, Valery Weber Copyright: *: Copyright (C) 2000-2009 CP2K developers group src/ps_wavelet*: Copyright (C) 1994, 1999, 2002 Stefan Goedecker src/eip_silicon.F: Copyright (C) 1997 Martin Z. Bazant and Harvard University Copyright (C) 2002 Stefan Goedecker src/lib/fftw3_lib.F: Copyright (C) 2003, 2006 Matteo Frigo and Massachusetts Institute of Technology tools/cubecruncher/cubecruncher.f90: Copyright (C) 2004 Joost VandeVondele tools/metadyn/*: Copyright (C) 2002-2009 Teodoro Laino License: GPLv2 or later This package is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. This package is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program. If not, see On Debian systems, the complete text of the GNU General Public License version 2 can be found in "/usr/share/common-licenses/GPL-2". tools/makedepf90/*: Copyright (C) 2000-2006 Erik Edelmann License: GPLv2 This package is free software; you can redistribute it and/or modify it under the terms of the GNU General Public License version 2 as published by the Free Software Foundation. This package is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY; without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU General Public License for more details. You should have received a copy of the GNU General Public License along with this program. If not, see On Debian systems, the complete text of the GNU General Public License version 2 can be found in "/usr/share/common-licenses/GPL-2". tools/Fun2D/recurse.f90, src/t_c_g0.F: Copyright (C) 2008, 2009 Joost VandeVondele and Manuel Guidon License: BSDish Redistribution and use in source and binary forms, with or without modification, are permitted provided that the following conditions are met: * Redistributions of source code must retain the above copyright notice, this list of conditions and the following disclaimer. * Redistributions in binary form must reproduce the above copyright notice, this list of conditions and the following disclaimer in the documentation and/or other materials provided with the distribution. THIS SOFTWARE IS PROVIDED BY Joost VandeVondele and Manuel Guidon AS IS AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE DISCLAIMED. IN NO EVENT SHALL Joost VandeVondele or Manuel Guidon BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE. The Debian packaging is: Copyright (C) 2011 Michael Banck you can redistribute it and/or modify it under the terms of the GNU General Public License as published by the Free Software Foundation; either version 2 of the License, or (at your option) any later version. debian/regtest.config0000644000000000000000000000023012111654735012032 0ustar FORT_C_NAME=gfortran dir_base="`pwd`/../" cp2k_version=popt dir_triplet=`uname`-`uname -m`-gfortran cp2k_dir= maxtasks=1 emptycheck="NO" leakcheck="NO"