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Ezfio_files tested

This commit is contained in:
Anthony Scemama 2014-04-07 17:36:19 +02:00
parent 65ffb4ad5f
commit 48c8616c29
8 changed files with 745 additions and 33 deletions
Show Stats Download Patch File Download Diff File Expand all files Collapse all files

2
scripts/create_test_ref.sh
View File

@ -24,7 +24,7 @@ fi
if [[ -z ${MAKE} ]]
then
MAKE="make -j 4"
MAKE="make -j 32"
fi
echo "Unarchiving EZFIO input directories"

36
scripts/create_tests_Makefile.sh
View File

@ -1,16 +1,14 @@
#!/bin/bash
#
#
# usage:
# create_tests_Makefile.sh
# create_tests_Makefile.sh
# Creates the Makefile of the tests directory. This command is supposed to be
# run in a tests directory.
# Mon Apr 7 11:50:30 CEST 2014
MODULE=$(basename $PWD)
if [[ $MODULE == "tests" ]]
if [[ $(basename $PWD) != "tests" ]]
then
echo "Error: This script should not be run in the tests directory."
echo "Error: This script should be run in the tests directory."
exit 1
fi
@ -21,29 +19,33 @@ DEBUG = 0
IRPF90+= -I tests
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
REF_FILES=\$(subst %.irp.f, %.ref, \$(wildcard *.irp.f))
.PHONY: clean executables serial_tests parallel_tests
all: clean executables serial_tests parallel_tests
parallel_tests: $(REF_FILES)
parallel_tests: \$(REF_FILES)
@echo ; echo " ---- Running parallel tests ----" ; echo
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
@OMP_NUM_THREADS=10 \${QPACKAGE_ROOT}/scripts/run_tests.py
serial_tests: $(REF_FILES)
serial_tests: \$(REF_FILES)
@echo ; echo " ---- Running serial tests ----" ; echo
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
@OMP_NUM_THREADS=1 \${QPACKAGE_ROOT}/scripts/run_tests.py
executables: $(wildcard *.irp.f)
$(MAKE) -C ..
executables: \$(wildcard *.irp.f) veryclean
\$(MAKE) -C ..
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
%.ref: \$(wildcard \$(QPACKAGE_ROOT)/data/inputs/*.md5) executables
\$(QPACKAGE_ROOT)/scripts/create_test_ref.sh \$*
clean:
$(MAKE) -C .. clean
\$(MAKE) -C .. clean
veryclean:
\$(MAKE) -C .. veryclean
EOF

17
src/Electrons/tests/Makefile
View File

@ -1,4 +1,4 @@
OPENMP =1
OPENMP =1
PROFILE =0
DEBUG = 0
@ -10,22 +10,23 @@ REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
all: clean executables serial_tests parallel_tests
parallel_tests: $(REF_FILES)
parallel_tests: $(REF_FILES)
@echo ; echo " ---- Running parallel tests ----" ; echo
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
serial_tests: $(REF_FILES)
@echo ; echo " ---- Running serial tests ----" ; echo
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
executables: $(wildcard *.irp.f)
$(MAKE) -C ..
executables: $(wildcard *.irp.f) veryclean
$(MAKE) -C ..
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
clean:
$(MAKE) -C .. clean
$(MAKE) -C .. clean
veryclean:
$(MAKE) -C .. veryclean

3
src/Ezfio_files/README.rst
View File

@ -2,3 +2,6 @@
Ezfio_files Module
==================
This modules essentially contains the name of the EZFIO directory in the
``ezfio_filename`` variable. This is read as the first argument of the
command-line, or as the ``QPACKAGE_INPUT`` environment variable.

32
src/Ezfio_files/ezfio.irp.f
View File

@ -1,15 +1,33 @@
BEGIN_PROVIDER [ character*(128), ezfio_filename ]
implicit none
BEGIN_DOC
! Name of EZFIO file
! Name of EZFIO file. It is obtained from the QPACKAGE_INPUT environment
! variable if it is set, or as the 1st argument of the command line.
END_DOC
integer :: iargc
call getarg(0,ezfio_filename)
if (iargc() /= 1) then
print *, ezfio_filename, ' <ezfio_file>'
! Get the QPACKAGE_INPUT environment variable
call getenv('QPACKAGE_INPUT',ezfio_filename)
if (ezfio_filename == '') then
! Get from the command line
integer :: iargc
call getarg(0,ezfio_filename)
if (iargc() /= 1) then
print *, 'Missing EZFIO file name in the command line:'
print *, trim(ezfio_filename)//' <ezfio_file>'
stop 1
endif
call getarg(1,ezfio_filename)
endif
! Check that file exists
logical :: exists
inquire(file=trim(ezfio_filename)//'/ezfio/.version',exist=exists)
if (.not.exists) then
print *, 'Error: file '//trim(ezfio_filename)//' does not exist'
stop 1
endif
call getarg(1,ezfio_filename)
call ezfio_set_file(ezfio_filename)
END_PROVIDER

32
src/Ezfio_files/tests/Makefile Normal file
View File

@ -0,0 +1,32 @@
OPENMP =1
PROFILE =0
DEBUG = 0
IRPF90+= -I tests
REF_FILES=$(subst %.irp.f, %.ref, $(wildcard *.irp.f))
.PHONY: clean executables serial_tests parallel_tests
all: clean executables serial_tests parallel_tests
parallel_tests: $(REF_FILES)
@echo ; echo " ---- Running parallel tests ----" ; echo
@OMP_NUM_THREADS=10 ${QPACKAGE_ROOT}/scripts/run_tests.py
serial_tests: $(REF_FILES)
@echo ; echo " ---- Running serial tests ----" ; echo
@OMP_NUM_THREADS=1 ${QPACKAGE_ROOT}/scripts/run_tests.py
executables: $(wildcard *.irp.f) veryclean
$(MAKE) -C ..
%.ref: $(wildcard $(QPACKAGE_ROOT)/data/inputs/*.md5) executables
$(QPACKAGE_ROOT)/scripts/create_test_ref.sh $*
clean:
$(MAKE) -C .. clean
veryclean:
$(MAKE) -C .. veryclean

21
src/Ezfio_files/tests/test_ezfio.irp.f Normal file
View File

@ -0,0 +1,21 @@
program test_number_electrons
implicit none
integer :: i
i = len(ezfio_filename)
do while (ezfio_filename(i:i) == ' ')
i -= 1
if (i == 0) then
stop 1
endif
enddo
i -= 1
do while (ezfio_filename(i:i) /= '/')
i -= 1
if (i == 0) then
stop 1
endif
enddo
i += 1
print *, '"'//trim(ezfio_filename(i:))//'"'
end

635
src/Ezfio_files/tests/test_ezfio.ref Normal file
View File

@ -0,0 +1,635 @@
data = {
'AlCl.ezfio' : {
"AlCl.ezfio"
},
'Al.ezfio' : {
"Al.ezfio"
},
'Al+.ezfio' : {
"Al+.ezfio"
},
'AlH2.ezfio' : {
"AlH2.ezfio"
},
'AlH3.ezfio' : {
"AlH3.ezfio"
},
'AlH.ezfio' : {
"AlH.ezfio"
},
'BCl.ezfio' : {
"BCl.ezfio"
},
'BeCl.ezfio' : {
"BeCl.ezfio"
},
'Be.ezfio' : {
"Be.ezfio"
},
'Be+.ezfio' : {
"Be+.ezfio"
},
'BeF.ezfio' : {
"BeF.ezfio"
},
'BeH2.ezfio' : {
"BeH2.ezfio"
},
'BeH.ezfio' : {
"BeH.ezfio"
},
'BeO.ezfio' : {
"BeO.ezfio"
},
'BeOH.ezfio' : {
"BeOH.ezfio"
},
'BeS.ezfio' : {
"BeS.ezfio"
},
'B.ezfio' : {
"B.ezfio"
},
'B+.ezfio' : {
"B+.ezfio"
},
'BH2.ezfio' : {
"BH2.ezfio"
},
'BH3.ezfio' : {
"BH3.ezfio"
},
'BH.ezfio' : {
"BH.ezfio"
},
'BO.ezfio' : {
"BO.ezfio"
},
'BS.ezfio' : {
"BS.ezfio"
},
'C2.ezfio' : {
"C2.ezfio"
},
'C2H2.ezfio' : {
"C2H2.ezfio"
},
'C2H2+.ezfio' : {
"C2H2+.ezfio"
},
'C2H3.ezfio' : {
"C2H3.ezfio"
},
'C2H3+.ezfio' : {
"C2H3+.ezfio"
},
'C2H4.ezfio' : {
"C2H4.ezfio"
},
'C2H4+.ezfio' : {
"C2H4+.ezfio"
},
'C2H5.ezfio' : {
"C2H5.ezfio"
},
'C2H6.ezfio' : {
"C2H6.ezfio"
},
'C2H.ezfio' : {
"C2H.ezfio"
},
'CCl.ezfio' : {
"CCl.ezfio"
},
'C-.ezfio' : {
"C-.ezfio"
},
'C.ezfio' : {
"C.ezfio"
},
'C+.ezfio' : {
"C+.ezfio"
},
'CF.ezfio' : {
"CF.ezfio"
},
'CH2_1A1.ezfio' : {
"CH2_1A1.ezfio"
},
'CH2_3B1.ezfio' : {
"CH2_3B1.ezfio"
},
'CH2-.ezfio' : {
"CH2-.ezfio"
},
'CH3-.ezfio' : {
"CH3-.ezfio"
},
'CH3.ezfio' : {
"CH3.ezfio"
},
'CH4.ezfio' : {
"CH4.ezfio"
},
'CH4+.ezfio' : {
"CH4+.ezfio"
},
'CH-.ezfio' : {
"CH-.ezfio"
},
'CH.ezfio' : {
"CH.ezfio"
},
'Cl2-.ezfio' : {
"Cl2-.ezfio"
},
'Cl2.ezfio' : {
"Cl2.ezfio"
},
'Cl2+.ezfio' : {
"Cl2+.ezfio"
},
'Cl-.ezfio' : {
"Cl-.ezfio"
},
'Cl.ezfio' : {
"Cl.ezfio"
},
'Cl+.ezfio' : {
"Cl+.ezfio"
},
'ClH2+.ezfio' : {
"ClH2+.ezfio"
},
'ClH.ezfio' : {
"ClH.ezfio"
},
'ClH+.ezfio' : {
"ClH+.ezfio"
},
'ClS.ezfio' : {
"ClS.ezfio"
},
'ClSiH3.ezfio' : {
"ClSiH3.ezfio"
},
'CN-.ezfio' : {
"CN-.ezfio"
},
'CN.ezfio' : {
"CN.ezfio"
},
'CO2.ezfio' : {
"CO2.ezfio"
},
'CO.ezfio' : {
"CO.ezfio"
},
'CO+.ezfio' : {
"CO+.ezfio"
},
'COS.ezfio' : {
"COS.ezfio"
},
'CP.ezfio' : {
"CP.ezfio"
},
'CS2.ezfio' : {
"CS2.ezfio"
},
'CS.ezfio' : {
"CS.ezfio"
},
'CS+.ezfio' : {
"CS+.ezfio"
},
'CSi.ezfio' : {
"CSi.ezfio"
},
'F2.ezfio' : {
"F2.ezfio"
},
'FAl.ezfio' : {
"FAl.ezfio"
},
'FCl.ezfio' : {
"FCl.ezfio"
},
'FCl+.ezfio' : {
"FCl+.ezfio"
},
'F-.ezfio' : {
"F-.ezfio"
},
'F.ezfio' : {
"F.ezfio"
},
'F+.ezfio' : {
"F+.ezfio"
},
'FH.ezfio' : {
"FH.ezfio"
},
'FH+.ezfio' : {
"FH+.ezfio"
},
'FMg.ezfio' : {
"FMg.ezfio"
},
'FNa.ezfio' : {
"FNa.ezfio"
},
'FP.ezfio' : {
"FP.ezfio"
},
'FS.ezfio' : {
"FS.ezfio"
},
'FSi.ezfio' : {
"FSi.ezfio"
},
'FSiH3.ezfio' : {
"FSiH3.ezfio"
},
'H2CNH.ezfio' : {
"H2CNH.ezfio"
},
'H2CO.ezfio' : {
"H2CO.ezfio"
},
'H2CPH.ezfio' : {
"H2CPH.ezfio"
},
'H2CS.ezfio' : {
"H2CS.ezfio"
},
'H2.ezfio' : {
"H2.ezfio"
},
'H2NNH2.ezfio' : {
"H2NNH2.ezfio"
},
'H2PPH2.ezfio' : {
"H2PPH2.ezfio"
},
'H3CCl.ezfio' : {
"H3CCl.ezfio"
},
'H3CF.ezfio' : {
"H3CF.ezfio"
},
'H3CNH2.ezfio' : {
"H3CNH2.ezfio"
},
'H3COH.ezfio' : {
"H3COH.ezfio"
},
'H3CSH.ezfio' : {
"H3CSH.ezfio"
},
'H3SiSiH3.ezfio' : {
"H3SiSiH3.ezfio"
},
'HBO.ezfio' : {
"HBO.ezfio"
},
'HBS.ezfio' : {
"HBS.ezfio"
},
'HCF.ezfio' : {
"HCF.ezfio"
},
'HCN.ezfio' : {
"HCN.ezfio"
},
'HCO.ezfio' : {
"HCO.ezfio"
},
'HCP.ezfio' : {
"HCP.ezfio"
},
'H.ezfio' : {
"H.ezfio"
},
'HNO.ezfio' : {
"HNO.ezfio"
},
'HOCl.ezfio' : {
"HOCl.ezfio"
},
'HOF.ezfio' : {
"HOF.ezfio"
},
'HOMg.ezfio' : {
"HOMg.ezfio"
},
'HONa.ezfio' : {
"HONa.ezfio"
},
'HOO.ezfio' : {
"HOO.ezfio"
},
'HOOH.ezfio' : {
"HOOH.ezfio"
},
'HSSH.ezfio' : {
"HSSH.ezfio"
},
'Li2.ezfio' : {
"Li2.ezfio"
},
'LiCl.ezfio' : {
"LiCl.ezfio"
},
'Li.ezfio' : {
"Li.ezfio"
},
'Li+.ezfio' : {
"Li+.ezfio"
},
'LiF.ezfio' : {
"LiF.ezfio"
},
'LiH.ezfio' : {
"LiH.ezfio"
},
'LiN.ezfio' : {
"LiN.ezfio"
},
'LiO.ezfio' : {
"LiO.ezfio"
},
'LiOH.ezfio' : {
"LiOH.ezfio"
},
'MgCl.ezfio' : {
"MgCl.ezfio"
},
'Mg.ezfio' : {
"Mg.ezfio"
},
'Mg+.ezfio' : {
"Mg+.ezfio"
},
'MgH.ezfio' : {
"MgH.ezfio"
},
'MgS.ezfio' : {
"MgS.ezfio"
},
'N2.ezfio' : {
"N2.ezfio"
},
'N2+.ezfio' : {
"N2+.ezfio"
},
'Na2.ezfio' : {
"Na2.ezfio"
},
'NaCl.ezfio' : {
"NaCl.ezfio"
},
'Na.ezfio' : {
"Na.ezfio"
},
'Na+.ezfio' : {
"Na+.ezfio"
},
'NaH.ezfio' : {
"NaH.ezfio"
},
'N.ezfio' : {
"N.ezfio"
},
'N+.ezfio' : {
"N+.ezfio"
},
'NF.ezfio' : {
"NF.ezfio"
},
'NH2-.ezfio' : {
"NH2-.ezfio"
},
'NH2.ezfio' : {
"NH2.ezfio"
},
'NH3.ezfio' : {
"NH3.ezfio"
},
'NH3+.ezfio' : {
"NH3+.ezfio"
},
'NH4+.ezfio' : {
"NH4+.ezfio"
},
'NH-.ezfio' : {
"NH-.ezfio"
},
'NH.ezfio' : {
"NH.ezfio"
},
'NO-.ezfio' : {
"NO-.ezfio"
},
'NO.ezfio' : {
"NO.ezfio"
},
'NP.ezfio' : {
"NP.ezfio"
},
'NS.ezfio' : {
"NS.ezfio"
},
'NSi.ezfio' : {
"NSi.ezfio"
},
'O2Cl.ezfio' : {
"O2Cl.ezfio"
},
'O2-.ezfio' : {
"O2-.ezfio"
},
'O2.ezfio' : {
"O2.ezfio"
},
'O2+.ezfio' : {
"O2+.ezfio"
},
'O2S.ezfio' : {
"O2S.ezfio"
},
'O2Si.ezfio' : {
"O2Si.ezfio"
},
'O3.ezfio' : {
"O3.ezfio"
},
'OCl.ezfio' : {
"OCl.ezfio"
},
'O-.ezfio' : {
"O-.ezfio"
},
'O.ezfio' : {
"O.ezfio"
},
'O+.ezfio' : {
"O+.ezfio"
},
'OH2.ezfio' : {
"OH2.ezfio"
},
'OH2+.ezfio' : {
"OH2+.ezfio"
},
'OH3+.ezfio' : {
"OH3+.ezfio"
},
'OH-.ezfio' : {
"OH-.ezfio"
},
'OH.ezfio' : {
"OH.ezfio"
},
'OH+.ezfio' : {
"OH+.ezfio"
},
'OMg.ezfio' : {
"OMg.ezfio"
},
'ONa.ezfio' : {
"ONa.ezfio"
},
'OP-.ezfio' : {
"OP-.ezfio"
},
'OP.ezfio' : {
"OP.ezfio"
},
'OPH.ezfio' : {
"OPH.ezfio"
},
'OS.ezfio' : {
"OS.ezfio"
},
'OSi.ezfio' : {
"OSi.ezfio"
},
'P2.ezfio' : {
"P2.ezfio"
},
'P2+.ezfio' : {
"P2+.ezfio"
},
'PCl.ezfio' : {
"PCl.ezfio"
},
'P-.ezfio' : {
"P-.ezfio"
},
'P.ezfio' : {
"P.ezfio"
},
'PH2-.ezfio' : {
"PH2-.ezfio"
},
'PH2.ezfio' : {
"PH2.ezfio"
},
'PH2+.ezfio' : {
"PH2+.ezfio"
},
'PH3.ezfio' : {
"PH3.ezfio"
},
'PH3+.ezfio' : {
"PH3+.ezfio"
},
'PH4+.ezfio' : {
"PH4+.ezfio"
},
'PH-.ezfio' : {
"PH-.ezfio"
},
'PH.ezfio' : {
"PH.ezfio"
},
'PS.ezfio' : {
"PS.ezfio"
},
'S2-.ezfio' : {
"S2-.ezfio"
},
'S2.ezfio' : {
"S2.ezfio"
},
'S-.ezfio' : {
"S-.ezfio"
},
'S.ezfio' : {
"S.ezfio"
},
'S+.ezfio' : {
"S+.ezfio"
},
'SH2.ezfio' : {
"SH2.ezfio"
},
'SH2+.ezfio' : {
"SH2+.ezfio"
},
'SH3+.ezfio' : {
"SH3+.ezfio"
},
'SH-.ezfio' : {
"SH-.ezfio"
},
'SH.ezfio' : {
"SH.ezfio"
},
'SH+.ezfio' : {
"SH+.ezfio"
},
'Si2.ezfio' : {
"Si2.ezfio"
},
'SiCl.ezfio' : {
"SiCl.ezfio"
},
'Si-.ezfio' : {
"Si-.ezfio"
},
'Si.ezfio' : {
"Si.ezfio"
},
'SiH2_1A1.ezfio' : {
"SiH2_1A1.ezfio"
},
'SiH2_3B1.ezfio' : {
"SiH2_3B1.ezfio"
},
'SiH2-.ezfio' : {
"SiH2-.ezfio"
},
'SiH3-.ezfio' : {
"SiH3-.ezfio"
},
'SiH3.ezfio' : {
"SiH3.ezfio"
},
'SiH4.ezfio' : {
"SiH4.ezfio"
},
'SiH4+.ezfio' : {
"SiH4+.ezfio"
},
'SiH-.ezfio' : {
"SiH-.ezfio"
},
'SiH.ezfio' : {
"SiH.ezfio"
},
'SiS.ezfio' : {
"SiS.ezfio"
},
}