LCPQ/quantum_package
10
0
Fork 0
mirror of https://github.com/LCPQ/quantum_package synced 2024-11-03 20:54:00 +01:00
Code Issues Releases Wiki Activity

Bugs in unarchive EZFIO

Browse Source
This commit is contained in:
Anthony Scemama 2014-04-05 01:07:42 +02:00
parent 99b4de3939
commit 796394d798
3 changed files with 8 additions and 25 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

11
data/inputs/Makefile
View File

@ -1,9 +1,10 @@
all: $(wildcard *.ezfio)
all_ezfio: $(shell for i in *.out.ezfio ; do echo $$i ; done)
all_md5: $(shell for i in *.out.ezfio.md5 ; do echo $$i ; done)
FORCE:
%.ezfio.md5: FORCE
archive_ezfio.sh $*.ezfio
%.ezfio: FORCE
unarchive_ezfio.sh $@.md5
archive_ezfio.sh $@
%.ezfio.md5: FORCE
unarchive_ezfio.sh $@

18
data/inputs/Ne_dz.ezfio.md5
View File

@ -1,18 +0,0 @@
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

4
scripts/unarchive_ezfio.sh
View File

@ -24,8 +24,8 @@ then
exit 1
fi
key=($(cut -d ' ' -f 1 Ne_dz.ezfio.md5 ))
filename=($(cut -d ' ' -f 2 Ne_dz.ezfio.md5 ))
key=($(cut -d ' ' -f 1 ${EZFIO_FILE}.md5))
filename=($(cut -d ' ' -f 2 ${EZFIO_FILE}.md5))
for i in ${!key[@]}
do