diff --git a/GoDuck b/GoDuck index 06927ce..5058235 100755 Binary files a/GoDuck and b/GoDuck differ diff --git a/Makefile b/Makefile new file mode 100644 index 0000000..b333b71 --- /dev/null +++ b/Makefile @@ -0,0 +1,4 @@ +default: + make -C src + make -C qcaml-tools + diff --git a/libxc-tools/install_libxc.sh b/libxc-tools/install_libxc.sh new file mode 100755 index 0000000..02277d4 --- /dev/null +++ b/libxc-tools/install_libxc.sh @@ -0,0 +1,9 @@ +#!/bin/bash + +git clone --single-branch --branch master https://gitlab.com/libxc/libxc.git +cd libxc +autoreconf -i +./configure --prefix=$QUACK_ROOT +make +make check +make install diff --git a/qcaml-tools/GoDuck b/qcaml-tools/GoDuck deleted file mode 100755 index 776b1c7..0000000 Binary files a/qcaml-tools/GoDuck and /dev/null differ diff --git a/qcaml-tools/GoDuck.ml b/qcaml-tools/GoDuck.ml index 4a2b481..8b6f4c3 100644 --- a/qcaml-tools/GoDuck.ml +++ b/qcaml-tools/GoDuck.ml @@ -178,7 +178,10 @@ directory."; | Some _mu -> Qcaml.Gaussian_integrals.Eri_long_range.to_file ~filename:(quack_int ^ "ERI_lr.dat") (Qcaml.Ao.Basis.ee_lr_ints ao_basis) | None -> () - + ; + + + Unix.execv (quack_dir ^ "/bin/QuAcK") [| "QuAcK" |] diff --git a/qcaml-tools/Makefile b/qcaml-tools/Makefile index f3dd1ee..a133704 100644 --- a/qcaml-tools/Makefile +++ b/qcaml-tools/Makefile @@ -5,7 +5,10 @@ TARGETS=quack_input \ quack_integrals \ GoDuck -.PHONY: default build install uninstall test clean +.PHONY: default build install uninstall test clean + +default: $(TARGETS) + mv GoDuck ../ %.exe: build dune build $@ @@ -13,8 +16,6 @@ TARGETS=quack_input \ $(TARGETS): $(patsubst %, %.exe, $(TARGETS)) for i in $(TARGETS) ; do cp _build/default/$${i}.exe $$i ; done -default: $(TARGETS) - build: dune build diff --git a/src/Makefile b/src/Makefile index 7db1faa..8a1ec60 100644 --- a/src/Makefile +++ b/src/Makefile @@ -2,12 +2,12 @@ QUACK_ROOT=$(shell dirname $(realpath $(firstword $(MAKEFILE_LIST))/..)) export QUACK_ROOT SDIR=$(QUACK_ROOT)/src -ALL_DIRS=$(filter-out modules,$(patsubst %/,%,$(wildcard */))) +ALL_DIRS=$(patsubst %/,%,$(wildcard */)) # Rules for Modules ################### -MOD_DIRS=numgrid +MOD_DIRS=libnumgrid # Rules for Libraries @@ -53,6 +53,7 @@ debug: .DEFAULT_GOAL := default .PHONY: default debug .PRECIOUS: $(wildcard $(LDIR)/*.a) $(wildcard $(SDIR)/*/Makefile) +.PRECIOUS: /Users/loos/Dropbox/quack/lib/CI.a /Users/loos/Dropbox/quack/lib/CC.a /Users/loos/Dropbox/quack/lib/ADC.a /Users/loos/Dropbox/quack/lib/MP.a /Users/loos/Dropbox/quack/lib/libnumgrid.a /Users/loos/Dropbox/quack/lib/utils.a /Users/loos/Dropbox/quack/lib/HF.a /Users/loos/Dropbox/quack/lib/LR.a /Users/loos/Dropbox/quack/lib/AOtoMO.a /Users/loos/Dropbox/quack/lib/BasCor.a /Users/loos/Dropbox/quack/lib/RPA.a /Users/loos/Dropbox/quack/lib/MC.a /Users/loos/Dropbox/quack/lib/MBPT.a clean: rm -f -- $(patsubst %/,$(LDIR)/%.a,$(wildcard */)) ; \ diff --git a/src/Makefile.common b/src/Makefile.common index a934963..d29dc6a 100644 --- a/src/Makefile.common +++ b/src/Makefile.common @@ -1,8 +1,7 @@ IDIR =$(QUACK_ROOT)/include -MODDIR=$(QUACK_ROOT)/src/modules -FC = gfortran -I$(IDIR) -J$(MODDIR) -I$(MODDIR) -#FC = ifort -I$(IDIR) -module $(MODDIR) +FC = gfortran -I$(IDIR) -J$(IDIR) +#FC = ifort -I$(IDIR) -module $(IDIR) AR = libtool ifeq ($(DEBUG),1) diff --git a/src/Makefile.include b/src/Makefile.include index a8ff4e0..9b95409 100644 --- a/src/Makefile.include +++ b/src/Makefile.include @@ -1,5 +1,6 @@ BDIR =$(QUACK_ROOT)/bin LDIR =$(QUACK_ROOT)/lib +IDIR =$(QUACK_ROOT)/include ODIR = obj SDIR =. include $(QUACK_ROOT)/src/Makefile.common @@ -23,6 +24,7 @@ $(ODIR)/%.o: %.f $(LDIR)/$(TARGET): $(patsubst %,$(LDIR)/%,$(DEPEND)) $(OBJ) $(AR) -static -o $@ $^ + if [[ $(echo *.mod).x != ".x" ]] ; then mv -f *.mod $(IDIR) ; fi debug: DEBUG=1 $(MAKE) $(LDIR)/$(TARGET) diff --git a/src/numgrid/numgrid.f90 b/src/libnumgrid/numgrid.f90 similarity index 100% rename from src/numgrid/numgrid.f90 rename to src/libnumgrid/numgrid.f90 diff --git a/src/numgrid/obj/.gitignore b/src/libnumgrid/obj/.gitignore similarity index 100% rename from src/numgrid/obj/.gitignore rename to src/libnumgrid/obj/.gitignore diff --git a/src/modules/.gitignore b/src/modules/.gitignore deleted file mode 100644 index 63a7748..0000000 --- a/src/modules/.gitignore +++ /dev/null @@ -1 +0,0 @@ -*.mod