Package: nwchem / 6.1-6

Metadata

Package Version Patches format
nwchem 6.1-6 3.0 (quilt)

Patch series

view the series file
Patch File delta Description
01_hardcode_basis sets_location.patch | (download)

src/basis/GNUmakefile | 2 1 + 1 - 0 !
src/nwpw/libraryps/GNUmakefile | 2 1 + 1 - 0 !
2 files changed, 2 insertions(+), 2 deletions(-)

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02_makefile_flags.patch | (download)

src/config/makefile.h | 18 12 + 6 - 0 !
src/peigs/DEFS | 10 5 + 5 - 0 !
src/util/GNUmakefile | 1 1 + 0 - 0 !
3 files changed, 18 insertions(+), 11 deletions(-)

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03_hurd i386_define_path_max.patch | (download)

src/tools/pario/eaf/eaf.c | 3 3 + 0 - 0 !
1 file changed, 3 insertions(+)

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04_show_testsuite_diff_output.patch | (download)

QA/runtests.unix | 2 1 + 1 - 0 !
1 file changed, 1 insertion(+), 1 deletion(-)

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05_avoid_inline_assembler.patch | (download)

src/tools/ga-5-1/armci/src/xfer/rmw.c | 2 1 + 1 - 0 !
1 file changed, 1 insertion(+), 1 deletion(-)

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06_statfs_kfreebsd.patch | (download)

src/tools/ga-5-1/pario/elio/eliop.h | 4 2 + 2 - 0 !
1 file changed, 2 insertions(+), 2 deletions(-)

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07_ga_target_force_linux.patch | (download)

src/tools/ga-5-1/armci/configure | 4 2 + 2 - 0 !
src/tools/ga-5-1/configure | 4 2 + 2 - 0 !
src/tools/ga-5-1/m4/ga_target.m4 | 2 1 + 1 - 0 !
3 files changed, 5 insertions(+), 5 deletions(-)

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08_lapack_constants_headers.patch | (download)

src/peigs/h/blas_lapack.h | 2 1 + 1 - 0 !
1 file changed, 1 insertion(+), 1 deletion(-)

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09_backported_6.1.1_fixes.patch | (download)

src/basis/basis.F | 4 4 + 0 - 0 !
src/drdy/wfiles.F | 65 23 + 42 - 0 !
src/driver/opt_drv.F | 11 10 + 1 - 0 !
src/geom/geom.F | 2 2 + 0 - 0 !
src/geom/geom_input.F | 73 32 + 41 - 0 !
src/gradients/grad_force.F | 13 7 + 6 - 0 !
src/input/memory_def.F | 177 133 + 44 - 0 !
src/mcscf/mcscf.F | 2 1 + 1 - 0 !
src/mcscf/mcscf_fcore.F | 2 1 + 1 - 0 !
src/moints/moints_semi.F | 6 4 + 2 - 0 !
src/mp2_grad/mp2_back_transform.F | 3 2 + 1 - 0 !
src/mp2_grad/mp2_grad_doit.F | 3 2 + 1 - 0 !
src/nwdft/coulomb/dft_fitcd.F | 3 2 + 1 - 0 !
src/nwdft/coulomb/dft_fitvc.F | 25 11 + 14 - 0 !
src/nwdft/grid/grid_atom_type_info.F | 14 13 + 1 - 0 !
src/nwdft/grid/grid_cleanup.F | 10 2 + 8 - 0 !
src/nwdft/grid/grid_eaf.F | 11 9 + 2 - 0 !
src/nwdft/grid/grid_file.F | 47 28 + 19 - 0 !
src/nwdft/so_dft/dft_scaleMO_so.F | 4 3 + 1 - 0 !
src/nwdft/so_dft/dft_scf_so.F | 20 10 + 10 - 0 !
src/nwdft/util/get_col.F | 24 17 + 7 - 0 !
src/nwdft/xc/xc_exso.F | 51 33 + 18 - 0 !
src/nwdft/xc/xc_hcth.F | 6 4 + 2 - 0 !
src/nwdft/xc/xc_kt1.F | 4 2 + 2 - 0 !
src/nwdft/xc/xc_replicated.F | 64 36 + 28 - 0 !
src/nwdft/xc/xc_vdw.F | 15 11 + 4 - 0 !
src/nwdft/xc/xc_xm05.F | 1 0 + 1 - 0 !
src/nwpw/band/cpsd/band_cpmd.F | 2 1 + 1 - 0 !
src/nwpw/band/lib/electron/c_electron.F | 2 1 + 1 - 0 !
src/nwpw/nwpwlib/ion/shake/molecular.F | 2 1 + 1 - 0 !
src/nwpw/nwpwlib/ion/xyz.F | 2 1 + 1 - 0 !
src/nwpw/nwpwlib/pseudopotential/psp_generator_input.F | 12 6 + 6 - 0 !
src/nwpw/nwpwlib/utilities/CIF_write.F | 2 1 + 1 - 0 !
src/nwpw/paw/cpsd/paw_cpmd.F | 2 1 + 1 - 0 !
src/nwpw/pspw/analysis/orb.F | 2 1 + 1 - 0 !
src/nwpw/pspw/cgsd/mmmdv1.F | 2 1 + 1 - 0 !
src/nwpw/pspw/cpsd/cpmd_qmmm_start.F | 2 1 + 1 - 0 !
src/nwpw/pspw/cpsd/cpmdv5.F | 2 1 + 1 - 0 !
src/nwpw/pspw/cpsd/fei_output.F | 2 1 + 1 - 0 !
src/nwpw/pspw/lib/psp/MOTION.F | 2 1 + 1 - 0 !
src/property/prop_input.F | 4 2 + 2 - 0 !
src/property/raman.F | 27 17 + 10 - 0 !
src/property/task_raman.F | 13 7 + 6 - 0 !
src/tce/tce_ao2e.F | 3 2 + 1 - 0 !
src/tce/tce_ao2e_disk.F | 3 2 + 1 - 0 !
src/tce/tce_ao2e_new.F | 3 2 + 1 - 0 !
src/util/GNUmakefile | 4 4 + 0 - 0 !
src/util/util_cpusec.F | 38 19 + 19 - 0 !
src/util/util_file_name.F | 4 2 + 2 - 0 !
src/util/util_random.F | 4 2 + 2 - 0 !
50 files changed, 479 insertions(+), 320 deletions(-)

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