mirror of
https://github.com/pfloos/quack
synced 2024-08-25 13:41:46 +02:00
install libxc
This commit is contained in:
parent
9707f6829f
commit
2b95251386
9
libxc-tools/install_libxc.sh
Executable file
9
libxc-tools/install_libxc.sh
Executable file
@ -0,0 +1,9 @@
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#!/bin/bash
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git clone --single-branch --branch master https://gitlab.com/libxc/libxc.git
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cd libxc
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autoreconf -i
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./configure --prefix=$QUACK_ROOT
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make
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make check
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make install
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Binary file not shown.
@ -178,7 +178,10 @@ directory.";
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| Some _mu ->
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| Some _mu ->
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Qcaml.Gaussian_integrals.Eri_long_range.to_file ~filename:(quack_int ^ "ERI_lr.dat") (Qcaml.Ao.Basis.ee_lr_ints ao_basis)
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Qcaml.Gaussian_integrals.Eri_long_range.to_file ~filename:(quack_int ^ "ERI_lr.dat") (Qcaml.Ao.Basis.ee_lr_ints ao_basis)
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| None -> ()
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| None -> ()
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;
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Unix.execv (quack_dir ^ "/bin/QuAcK") [| "QuAcK" |]
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@ -7,14 +7,15 @@ TARGETS=quack_input \
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.PHONY: default build install uninstall test clean
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.PHONY: default build install uninstall test clean
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default: $(TARGETS)
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mv GoDuck ../
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%.exe: build
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%.exe: build
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dune build $@
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dune build $@
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$(TARGETS): $(patsubst %, %.exe, $(TARGETS))
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$(TARGETS): $(patsubst %, %.exe, $(TARGETS))
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for i in $(TARGETS) ; do cp _build/default/$${i}.exe $$i ; done
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for i in $(TARGETS) ; do cp _build/default/$${i}.exe $$i ; done
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default: $(TARGETS)
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build:
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build:
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dune build
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dune build
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@ -2,12 +2,12 @@ QUACK_ROOT=$(shell dirname $(realpath $(firstword $(MAKEFILE_LIST))/..))
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export QUACK_ROOT
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export QUACK_ROOT
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SDIR=$(QUACK_ROOT)/src
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SDIR=$(QUACK_ROOT)/src
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ALL_DIRS=$(filter-out modules,$(patsubst %/,%,$(wildcard */)))
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ALL_DIRS=$(patsubst %/,%,$(wildcard */))
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# Rules for Modules
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# Rules for Modules
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###################
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###################
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MOD_DIRS=numgrid
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MOD_DIRS=libnumgrid
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# Rules for Libraries
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# Rules for Libraries
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@ -53,6 +53,7 @@ debug:
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.DEFAULT_GOAL := default
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.DEFAULT_GOAL := default
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.PHONY: default debug
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.PHONY: default debug
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.PRECIOUS: $(wildcard $(LDIR)/*.a) $(wildcard $(SDIR)/*/Makefile)
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.PRECIOUS: $(wildcard $(LDIR)/*.a) $(wildcard $(SDIR)/*/Makefile)
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.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
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clean:
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clean:
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rm -f -- $(patsubst %/,$(LDIR)/%.a,$(wildcard */)) ; \
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rm -f -- $(patsubst %/,$(LDIR)/%.a,$(wildcard */)) ; \
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@ -1,8 +1,7 @@
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IDIR =$(QUACK_ROOT)/include
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IDIR =$(QUACK_ROOT)/include
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MODDIR=$(QUACK_ROOT)/src/modules
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FC = gfortran -I$(IDIR) -J$(MODDIR) -I$(MODDIR)
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FC = gfortran -I$(IDIR) -J$(IDIR)
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#FC = ifort -I$(IDIR) -module $(MODDIR)
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#FC = ifort -I$(IDIR) -module $(IDIR)
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AR = libtool
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AR = libtool
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ifeq ($(DEBUG),1)
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ifeq ($(DEBUG),1)
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BDIR =$(QUACK_ROOT)/bin
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BDIR =$(QUACK_ROOT)/bin
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LDIR =$(QUACK_ROOT)/lib
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LDIR =$(QUACK_ROOT)/lib
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IDIR =$(QUACK_ROOT)/include
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ODIR = obj
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ODIR = obj
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SDIR =.
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SDIR =.
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include $(QUACK_ROOT)/src/Makefile.common
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include $(QUACK_ROOT)/src/Makefile.common
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@ -23,6 +24,7 @@ $(ODIR)/%.o: %.f
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$(LDIR)/$(TARGET): $(patsubst %,$(LDIR)/%,$(DEPEND)) $(OBJ)
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$(LDIR)/$(TARGET): $(patsubst %,$(LDIR)/%,$(DEPEND)) $(OBJ)
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$(AR) -static -o $@ $^
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$(AR) -static -o $@ $^
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if [[ $(echo *.mod).x != ".x" ]] ; then mv -f *.mod $(IDIR) ; fi
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debug:
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debug:
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DEBUG=1 $(MAKE) $(LDIR)/$(TARGET)
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DEBUG=1 $(MAKE) $(LDIR)/$(TARGET)
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1
src/modules/.gitignore
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1
src/modules/.gitignore
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*.mod
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