Added MD5 archive script for test input files

data/Makefile

@@ -1,27 +1,6 @@
-WWW_SERVER = http://qmcchem.ups-tlse.fr/files/scemama
+all: inputs
-IRPF90_TGZ = irpf90-latest-noarch-src.tar.gz
-EZFIO_TGZ  = EZFIO.latest.tar.gz
 
-.PHONY: doc src
+FORCE:
 
-default: src
+inputs: FORCE
-
+	$(MAKE) -C inputs
-EZFIO: 
-	$(info ===== Fetching EZFIO from the web =====)
-	@wget "$(WWW_SERVER)/$(EZFIO_TGZ)" || \
-	  (echo Unable to download EZFIO : $(WWW_SERVER)/$(EZFIO_TGZ) ; exit 1)
-	@tar -zxf $(EZFIO_TGZ) && rm $(EZFIO_TGZ)
-
-irpf90:
-	$(info ===== Fetching IRPF90 from the web =====)
-	@wget "$(WWW_SERVER)/$(IRPF90_TGZ)" || \
-	  (echo Unable to download IRPF90 : $(WWW_SERVER)/$(IRPF90_TGZ) ; exit 1)
-	@tar -zxf $(IRPF90_TGZ) && rm $(IRPF90_TGZ)
-	$(MAKE) -C irpf90
-
-doc:
-	$(MAKE) -C doc
-
-src: irpf90 EZFIO
-	export QPACKAGE_ROOT=$$PWD ; \
-	$(MAKE) -C src

data/inputs/Makefile

@@ -0,0 +1,6 @@
+all: $(wildcard *.ezfio)
+
+FORCE:
+
+%.ezfio: FORCE
+	archive_ezfio.sh $*

data/inputs/Ne_dz.ezfio.md5

@@ -0,0 +1,19 @@
+765e1f05dd3fbab8c7ebefaf2f1813e4 Ne_dz.ezfio/nuclei/nucl_num
+3a99bcfcbfc32219791e6980c927b900 Ne_dz.ezfio/ao_basis/ao_coef.gz
+54485b685f849c6f24a9c08a926daaf9 Ne_dz.ezfio/ao_basis/ao_expo.gz
+2cf8c46d0cf91710e14856c92bcd0aae Ne_dz.ezfio/ao_basis/ao_nucl.gz
+8d835c17bb93dc4b67ed4ec1d7197ffa Ne_dz.ezfio/ao_basis/ao_num
+98cbb5f685decb369b99845fd6eb5b77 Ne_dz.ezfio/ao_basis/ao_power.gz
+8fc6c40dd4f2fbdc0304f47431e028ae Ne_dz.ezfio/ao_basis/ao_prim_num.gz
+d765d41448fe246fcc034b66e2768837 Ne_dz.ezfio/electrons/elec_alpha_num
+d765d41448fe246fcc034b66e2768837 Ne_dz.ezfio/electrons/elec_beta_num
+1ee880177e361ed2bd645106ee48c8cb Ne_dz.ezfio/ezfio/creation
+70157eb5a25c5322e4ca22d63bff32cb Ne_dz.ezfio/ezfio/library
+6c31c4e78cfa4e40197145e3e3f15e2c Ne_dz.ezfio/mo_basis/mo_coef.gz
+cb9c18d6e379c6e854cdaed882d48e3e Ne_dz.ezfio/mo_basis/mo_energy.gz
+c08fa3ff955fbcef6125c84821e1ac74 Ne_dz.ezfio/mo_basis/mo_occ.gz
+d92fe2f613eefb751a11426863c90e49 Ne_dz.ezfio/mo_basis/mo_symmetry.gz
+757c9248d7ddb2778d3df1b1ba938d15 Ne_dz.ezfio/mo_basis/mo_tot_num
+223f155011993e8895a4ca2700ae19e3 Ne_dz.ezfio/nuclei/nucl_charge.gz
+26eadd8aca5305d36e279234568f0925 Ne_dz.ezfio/nuclei/nucl_coord.gz
+765e1f05dd3fbab8c7ebefaf2f1813e4 Ne_dz.ezfio/nuclei/nucl_num

scripts/archive_ezfio.sh

@@ -0,0 +1,76 @@
+#!/bin/bash
+#
+# Computes the MD5 digest of an EZFIO file, and creates a tar.
+# Thu Apr  3 16:55:50 CEST 2014
+
+if [[ -z ${QPACKAGE_ROOT} ]]
+then
+  print "The QPACKAGE_ROOT environment variable is not set."
+  print "Please reload the quantum_package.rc file."
+fi
+
+function archive()
+{
+  FILE=$1
+  MD5=$2
+  ARCHIVE=${QPACKAGE_ROOT}/data/cache/$MD5
+  if [[ -f $ARCHIVE ]]
+  then
+    if ! diff $FILE ${QPACKAGE_ROOT}/data/cache/$MD5 &> /dev/null
+    then
+      echo "Something went wrong. The file"
+      echo ${QPACKAGE_ROOT}/data/cache/$MD5
+      echo "is different from $FILE"
+      echo "Aborting"
+      return 1
+    fi
+  else
+    cp $FILE ${QPACKAGE_ROOT}/data/cache/$MD5
+  fi
+}
+
+
+
+
+EZFIO_FILE=$(basename ${1})
+
+if [[ -z ${EZFIO_FILE} ]]
+then
+  echo "Usage: $(basename $0) <EZFIO_FILE>"
+  exit 1
+fi
+
+
+cd ${QPACKAGE_ROOT}/EZFIO/src
+FILES=($(python << EOF | sort
+from read_config import * 
+for group in groups:
+  if group == "ezfio":
+    continue
+  for d in groups[group]:
+    if d[2] == ():
+      suffix = ""
+    else:
+      suffix = ".gz"
+    print group+'/'+d[0]+suffix
+print "ezfio/creation"
+print "ezfio/library"
+EOF
+))
+cd $OLDPWD
+
+for FILE in ${FILES[@]}
+do
+  FILE=${EZFIO_FILE}/${FILE}
+  MD5=$(md5sum ${FILE} 2>/dev/null | cut -d ' ' -f 1)
+  if [[ ! -z $MD5 ]]
+  then
+    if ! archive $FILE $MD5
+    then
+      rm ${EZFIO_FILE}.md5
+      exit 1
+    fi
+    echo $MD5 $FILE >> ${EZFIO_FILE}.md5
+  fi
+done
+