Skip to content
Open
Show file tree
Hide file tree
Changes from all commits
Commits
Show all changes
18 commits
Select commit Hold shift + click to select a range
3ae6412
import conversion utility from the old TDEP repo. Now for abinit DDB …
mjv500 Jan 7, 2025
1f2f411
small fix from Maxime Mignolet for formatting of DDB file
mjv500 Mar 11, 2025
94a2c1e
Merge branch 'main' of github.com:tdep-developers/tdep into mjv_ddb_c…
mjv500 Mar 11, 2025
4bae076
other files produced by tests which should be ignored (I think).
mjv500 Mar 15, 2025
c4a8c9b
Merge branch 'main' of github.com:tdep-developers/tdep into mjv_ddb_c…
mjv500 Apr 28, 2025
a8a7bbc
merge trunk and update makefile
mjv500 Apr 28, 2025
1fdbf86
Merge branch 'main' of github.com:tdep-developers/tdep into mjv_ddb_c…
mjv500 Jun 5, 2025
af5062a
improve default for DDB file import: truncation is much safer wrt ali…
mjv500 Jun 12, 2025
653257b
Merge pull request #152 from tdep-developers/main
mjv500 Jul 16, 2025
05a88c7
add test for convert_XX_
mjv500 Jul 17, 2025
a25544d
activate tests for convert_XX
mjv500 Jul 17, 2025
0540974
missing files arg
mjv500 Jul 17, 2025
aa89003
get some debug info. Seems that the importer does not create a univoc…
mjv500 Jul 17, 2025
0ad0ec5
Merge branch 'main' of github.com:tdep-developers/tdep into mjv_ddb_c…
mjv500 Jan 8, 2026
05819c9
Merge branch 'main' into mjv_ddb_convertor
mjv500 Jan 16, 2026
85054df
Merge branch 'main' of github.com:tdep-developers/tdep into mjv_ddb_c…
mjv500 Jan 28, 2026
99b90c4
added proper Hermitian constraint RHS from Olle's input in main branc…
mjv500 Jan 29, 2026
8b185fc
Merge branch 'main' of github.com:tdep-developers/tdep into mjv_ddb_c…
mjv500 Mar 31, 2026
File filter

Filter by extension

Filter by extension

Conversations
Failed to load comments.
Loading
Jump to
Jump to file
Failed to load files.
Loading
Diff view
Diff view
3 changes: 3 additions & 0 deletions .gitignore
Original file line number Diff line number Diff line change
Expand Up @@ -42,6 +42,9 @@ Makefile.inc
tests/test*/extract_forceconstants
tests/test*/*.m
tests/test*/disprel_xtck
tests/canonical_configuration/canonical_configuration.dat
tests/generate_structure/generate_structure.log
tests/thermal_conductivity/infile.forceconstant*

# things in the staging area
staging/
Expand Down
1 change: 1 addition & 0 deletions build_things.sh
Original file line number Diff line number Diff line change
Expand Up @@ -165,6 +165,7 @@ listofcodes="
dump_dynamical_matrices
phonon_dispersion_relations
crystal_structure_info
convert_XX_to_forceconstant
generate_structure
canonical_configuration
lineshape
Expand Down
31 changes: 31 additions & 0 deletions src/convert_XX_to_forceconstant/Makefile
Original file line number Diff line number Diff line change
@@ -0,0 +1,31 @@
include Makefile.inc
CODE = convert_XX_to_forceconstant
PROG = ../../build/$(CODE)/$(CODE)
OBJECT_PATH=../../build/$(CODE)/

OBJS = $(OBJECT_PATH)main.o $(OBJECT_PATH)options.o $(OBJECT_PATH)io.o

LPATH = -L../../lib $(blaslapackLPATH) $(incLPATHhdf) $(incLPATHmpi) $(incLPATHfft)
IPATH = -I../../inc/libolle -I../../inc/libflap $(blaslapackIPATH) $(incIPATHhdf) $(incIPATHmpi) $(incIPATHfft)
LIBS = ../../lib/libolle.a -lflap $(blaslapackLIBS) ${incIPATHhdf} $(incLIBShdf) $(incLIBSmpi) $(incLIBSfft)

# ok, I think I get this.
#OPT = -O0 -fbacktrace -fcheck=all -finit-real=nan -finit-derived -fmax-errors=10
F90 = $(FC) $(LPATH) $(IPATH) $(MODULE_FLAG) $(OBJECT_PATH) #$(warnings_gcc)
F90FLAGS = $(OPT) $(MODS) $(LIBS)

all: $(PROG)

$(PROG): $(OBJS)
$(F90) $(LDFLAGS) -o $@ $(OBJS) $(LIBS)

clean:
rm -f $(PROG) $(OBJS) *.mod $(OBJECT_PATH)*.mod


$(OBJECT_PATH)main.o: $(OBJECT_PATH)options.o $(OBJECT_PATH)io.o
$(F90) $(F90FLAGS) -c main.f90 -o $@
$(OBJECT_PATH)options.o:
$(F90) $(F90FLAGS) -c options.f90 -o $@
$(OBJECT_PATH)io.o:
$(F90) $(F90FLAGS) -c io.f90 -o $@
Loading
Loading