Opam package

.gitignore

@@ -1,3 +1,4 @@
 _build/
+Makefile
 *.byte
 *.native

Basis/ERI.mli

@@ -15,10 +15,10 @@ val class_of_contracted_shell_pair_couple : ContractedShellPairCouple.t -> float
 
 
 val get_chem : t -> int -> int -> int -> int -> float
-(** Get an integral using the Chemist's convention { \[ (ij|kl) \] }. *)
+(** Get an integral using the Chemist's convention {% $(ij|kl)$ %}. *)
 
 val get_phys : t -> int -> int -> int -> int -> float
-(** Get an integral using the Physicist's convention { \[ \langle ij|kl \rangle \] }. *)
+(** Get an integral using the Physicist's convention {% $\langle ij|kl \rangle$ %}. *)
 
 val of_basis : Basis.t -> t
 (** Compute all ERI's for a given {!Basis.t}. *)

META

@@ -0,0 +1,3 @@
+version = "%{version}%"
+description = "Quantum Chamistry"
+requires = "lacaml"

Makefile.include

@@ -3,30 +3,28 @@
 INCLUDE_DIRS=Nuclei,Utils,Basis,HartreeFock
 LIBS=
 PKGS=
-OCAMLCFLAGS="-g -warn-error A"
-OCAMLOPTFLAGS="opt -O3 -nodynlink -remove-unused-arguments -rounds 16 -inline 100 -inline-max-unroll 100"
-#ODOC_LTXHTML_DIR=qpackage.docdir/ltx
-ODOCFLAGS=-docflags "-g ltxhtml.cma -sort -css-style $(PWD)/style.css -colorize-code"
-OCAMLBUILD=ocamlbuild -j 0 -cflags $(OCAMLCFLAGS) -lflags $(OCAMLCFLAGS) $(ODOCFLAGS) -Is $(INCLUDE_DIRS) -ocamlopt $(OCAMLOPTFLAGS)
+OCAMLBUILD=ocamlbuild -j 0 -cflags $(ocamlcflags) -lflags $(ocamlcflags) $(ocamldocflags) -Is $(INCLUDE_DIRS) -ocamlopt $(ocamloptflags)
+
 MLLFILES=$(wildcard */*.mll) $(wildcard *.mll) Utils/math_functions.c
 MLYFILES=$(wildcard */*.mly) $(wildcard *.mly) 
 MLFILES= $(wildcard */*.ml)  $(wildcard *.ml) 
 MLIFILES=$(wildcard */*.mli) $(wildcard *.mli) 
+
 ALL_NATIVE=$(patsubst %.ml,%.native,$(wildcard run_*.ml)) 
 ALL_BYTE=$(patsubst %.ml,%.byte,$(wildcard run_*.ml)) 
 ALL_EXE=$(ALL_BYTE) $(ALL_NATIVE)
 
-.PHONY: default 
+.PHONY: default doc
 
-default: $(ALL_EXE) 
+default: $(ALL_EXE) doc
 
 tests: $(ALL_TESTS) 
 
-qpackage.odocl: $(MLIFILES)
-	ls $(MLIFILES) | sed "s/\.mli//" > qpackage.odocl
+QCaml.odocl: $(MLIFILES)
+	ls $(MLIFILES) | sed "s/\.mli//" > QCaml.odocl
 
-doc: qpackage.odocl
-	$(OCAMLBUILD) qpackage.docdir/index.html -use-ocamlfind  $(PKGS)  
+doc: QCaml.odocl
+	$(OCAMLBUILD) QCaml.docdir/index.html -use-ocamlfind  $(PKGS)  
 
 %.inferred.mli: $(MLFILES)
 	$(OCAMLBUILD) $*.inferred.mli -use-ocamlfind  $(PKGS) 
@@ -54,3 +52,9 @@ clean:
 
 debug: run_integrals.native
 	./debug.sh
+
+install: $(ALL_NATIVE) 
+	cp run_hartree_fock.native $(bin)/run_hartree_fock
+
+uninstall:
+	rm -f $(bin)/run_hartree_fock

Utils/FourIdxStorage.mli

@@ -2,8 +2,8 @@
 
 There are two kinds of ordering of indices:
 
-- Physicist's : { \[ \langle i j | k l \rangle \] }
-- Chemist's   : { \[ ( i j | k l ) \] }
+- Physicist's : {% $\langle i j | k l \rangle$ %}
+- Chemist's   : {% $(ij|kl)$ %}
 
 *)
 

_tags

@@ -1,4 +1,4 @@
-true: package(str,unix,bigarray,zarith,lacaml)
+true: package(str,unix,bigarray,lacaml)
 <*.byte>  : linkdep(Utils/math_functions.o), custom
 <*.native>: linkdep(Utils/math_functions.o)
 <odoc-ltxhtml>: not_hygienic

configure

@@ -0,0 +1,102 @@
+#!/bin/sh
+
+# --------------------------------
+# Defaults
+
+package_name="QCaml"
+prefix='/usr/local'
+bin='$(prefix)/bin'
+lib='$(prefix)/lib'
+doc='$(prefix)/doc'
+share='$(prefix)/share'
+man='$(prefix)/man'
+etc='$(prefix)/etc'
+ocamlcflags='"-g -warn-error A"'
+ocamloptflags='"opt -O3 -nodynlink -remove-unused-arguments -rounds 16 -inline 100 -inline-max-unroll 100"'
+ocamldocflags='-docflags "-g ltxhtml.cma -sort -css-style $(PWD)/style.css -colorize-code"'
+
+# --------------------------------
+
+
+LC_ALL=C
+export LC_ALL
+
+if [ x.$OPAM_PACKAGE_NAME != x. ] ; then
+  package_name=$OPAM_PACKAGE_NAME
+fi
+
+
+help()
+{
+    cat <<EOF
+usage: configure [options]
+
+where options include:
+  -prefix dir          installation directory
+  -bin dir             default: $bin
+  -lib dir             default: $lib
+  -doc dir             default: $doc
+  -share dir           default: $share
+  -man dir             default: $man
+  -etc dir             default: $etc
+  -ocamlcflags         default: $ocamlcflags
+  -ocamloptflags       default: $ocamloptflags
+
+EOF
+    exit
+}
+
+
+while : ; do
+    case "$1" in
+        "")
+            break;;
+        -prefix|--prefix)
+            prefix="$2"
+            shift;;
+        -bin|--bin)
+            bin="$2"
+            shift;;
+        -lib|--lib)
+            lib="$2"
+            shift;;
+        -doc|--doc)
+            doc="$2"
+            shift;;
+        -etc|--etc)
+            etc="$2"
+            shift;;
+        -man|--man)
+            man="$2"
+            shift;;
+        -share|--share)
+            share="$2"
+            shift;;
+        -help|--help)
+            help;;
+        *)
+            echo "Unknown option $1, try -help"
+            exit 2;;
+    esac
+    shift
+done
+
+
+cat << EOF > Makefile
+package_name=$package_name
+prefix=$prefix
+bin=$bin
+lib=$lib
+doc=$doc
+share=$share
+man=$man
+etc=$etc
+
+ocamlcflags=$ocamlcflags
+ocamloptflags=$ocamloptflags
+ocamldocflags=$ocamldocflags
+
+
+include Makefile.include
+EOF
+

opam

@@ -0,0 +1,22 @@
+opam-version: "1.2"
+name: "QCaml"
+version: "0.1"
+maintainer: "Anthony Scemama <scemama@irsamc.ups-tlse.fr>"
+authors: "Anthony Scemama <scemama@irsamc.ups-tlse.fr>"
+homepage: "http://github.com/scemama/QCaml"
+#bug-reports: ""
+#license: ""
+#dev-repo: ""
+build: [
+  ["./configure" "-prefix" "%{prefix}%"]
+  [make]
+]
+install: [make "install"]
+remove: [ 
+  ["./configure" "-prefix" "%{prefix}%"]
+  [make "uninstall"]
+  ["ocamlfind" "remove" "QCaml"]
+]
+depends: [
+  "ocamlfind" "lacaml" {build}
+]