-
Notifications
You must be signed in to change notification settings - Fork 0
/
def_pot.mk
54 lines (42 loc) · 1.25 KB
/
def_pot.mk
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
POTENTIALS += LJ
POTENTIALS += VCBLJ
POTENTIALS += VASP
POTENTIALS += LenoskyTB
POTENTIALS += MPMD
POTENTIALS += QSC
FFLAGS += -cxxlib
POTENTIALS += ANN
POTENTIALS += BigDFT
ifdef SIESTA
POTENTIALS += SIESTA
LIB_POT = ../packages/siesta/siesta.a \
`../packages/siesta/siesta-3.1/Obj-serial/FoX/FoX-config --libs --wcml`
PPFLAG += -DHAVE_SIESTA
INC_POT = potentials/SIESTA/modfiles
endif
OPTIONS =
ifdef BPS
OPTIONS += BPS
endif
ifdef LAMMPS
# Path to LAMMPS extraction directory
##LAMMPS_ROOT = /home/maxamsler/Homefolder/lammps-8Jul13
#LAMMPS_ROOT = /home/maxamsler/Homefolder/lammps-30Oct14
# Uncomment the line below if using the MPI stubs library
MPI_STUBS = -I$(LAMMPS_SRC)/STUBS/*
LAMMPS_SRC = $(LAMMPS_ROOT)/src
OBJ+= lammps_int.o LAMMPS.o LAMMPS-wrapper.o
LIBS+= $(LIB_LAMMPS)
INCLUDE_C= -I$(MY_MPI_INCLUDE) -I$(LAMMPS_ROOT)/src
override INCLUDE+= $(MPI_STUBS)
#override PRE_PROC+= -DLAMMPS
endif
ifdef TINKER
# Path to tinker library: compile energyandforces.f in the tinker source and include it in libtinker.a
#TINKER_ROOT = /home/maxamsler/Homefolder/tinker
OBJ+= tinker.o
FLAG_TINKER = -no-prec-div -fno-omit-frame-pointer -recursive
LIBS+= $(LIB_TINKER) $(LIB_FFTW3)
FFLAGS+= $(FLAG_TINKER)
override PRE_PROC+= -DTINKER
endif