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Added mode_convert and documentation. Created new .mb filetype which contains all necessary information for operating on simulation cells. Created framework for reading in data files, right now only .mb style files

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This commit is contained in:
Alex Selimov 2019-12-05 11:04:49 -05:00
parent 03f69c6df7
commit d624e6ed5d
5 changed files with 174 additions and 10 deletions
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8
src/Makefile
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@ -1,8 +1,8 @@
FC=ifort
FFLAGS=-mcmodel=large -g -O0 -stand f08 -fpe0 -traceback -check bounds,uninit -warn all -implicitnone
FFLAGS=-mcmodel=large -g -O0 -stand f08 -fpe0 -traceback -check bounds,uninit -warn all -implicitnone -no-wrap-margin
#FFLAGS=-c -mcmodel=large -Ofast
MODES=mode_create.o
OBJECTS=main.o elements.o io.o subroutines.o functions.o atoms.o call_mode.o $(MODES)
MODES=mode_create.o mode_merge.o mode_convert.o
OBJECTS=main.o elements.o io.o subroutines.o functions.o atoms.o call_mode.o box.o $(MODES)
.SUFFIXES:
.SUFFIXES: .c .f .f90 .F90 .o
@ -28,6 +28,6 @@ $(OBJECTS) : parameters.o
atoms.o subroutines.o testfuncs.o : functions.o
main.o io.o build_subroutines.o: elements.o
call_mode.o : $(MODES)
$(MODES) io.o: atoms.o
$(MODES) io.o: atoms.o box.o
$(MODES) main.o : io.o
testfuncs.o elements.o mode_create.o: subroutines.o