mirror of https://gitlab.com/QEF/q-e.git
[energy_current] removed old test dir, updated main Makefile
This commit is contained in:
Riccardo Bertossa
parent
a49ea18d0d
commit
6fa1517c84
4
Makefile
4
Makefile
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@ -126,6 +126,10 @@ epw: phlibs
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( cd EPW ; $(MAKE) all || exit 1; \
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cd ../bin; ln -fs ../EPW/bin/epw.x . ); fi
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all_currents:
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if test -d energy_current ; then \
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( cd energy_current ; $(MAKE) all || exit 1; ) ; fi
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travis : pwall epw
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if test -d test-suite ; then \
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( cd test-suite ; make run-travis || exit 1 ) ; fi
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@ -0,0 +1,19 @@
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# Makefile for energy_current
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sinclude ../make.inc
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default: all
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all:
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( cd src ; $(MAKE) all || exit 1 )
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clean :
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( cd src ; $(MAKE) clean )
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doc:
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(cd Doc ; $(MAKE) all || exit 1 )
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doc_clean:
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(cd Doc ; $(MAKE) clean )
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distclean: clean doc_clean
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@ -12,8 +12,8 @@
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include ../../make.inc
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# location of include files
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#IFLAGS=-I../../include
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F90FLAGS+=-fsanitize=address -Wall
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LDFLAGS+=-fsanitize=address
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#F90FLAGS+=-fsanitize=address -Wall
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#LDFLAGS+=-fsanitize=address
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# location of needed modules
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MODFLAGS= $(MOD_FLAG)../../iotk/src $(MOD_FLAG)../../Modules $(MOD_FLAG)../../LAXlib \
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$(MOD_FLAG)../../PW/src $(MOD_FLAG)../../CPV/src $(MOD_FLAG)../../PHonon/PH \
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@ -72,10 +72,4 @@ lib_all_currents.a : $(ALLCURRENTSOBJS)
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clean :
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- /bin/rm -f *.x *.o *~ *.F90 *.d *.mod *.i *.L lib_all_currents.a
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maroni-sync:
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( cd ../.. ; rsync -mrvt --include="*/" --include="*Makefile" --include="*make.depend" --include="*.f90" --exclude="*" . maroni:/marconi_work/Sis19_baroni/qe-thermalcurrents2/ )
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mugon-sync:
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( cd ../.. ; rsync -mrvt --include="*/" --include="*Makefile" --include="*make.depend" --include="*.f90" --exclude="*" . mugon:/scratch/rbertoss/qe-thermalcurrents2/ )
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include make.depend
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@ -1,7 +0,0 @@
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energy_current_*/total_axes*
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energy_current_*/full_unformatted*
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energy_current_*/test.out.*
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energy_current_*/test.err.*
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energy_current_*/current_hz*
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@ -1,23 +0,0 @@
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# Copyright (C) 2001-2016 Quantum ESPRESSO group
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#
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# This program is free software; you can redistribute it and/or
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# modify it under the terms of the GNU General Public License
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# as published by the Free Software Foundation; either version 2
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# of the License. See the file `License' in the root directory
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# of the present distribution.
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# Edit this line every time a new reference is created
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export REFERENCE_VERSION=6.0
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# Edit this line _ONLY_ if you run test-code outside the QE main directory
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# export ESPRESSO_ROOT=${PWD}/../
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export ESPRESSO_ROOT=${PWD}/../../
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# Edit this line to change the number of processors for parallel execution
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export TESTCODE_NPROCS=4
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#export ESPRESSO_PSEUDO=${ESPRESSO_ROOT}/pseudo
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export ESPRESSO_PSEUDO=${PWD}/pseudo
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export NETWORK_PSEUDO=http://www.quantum-espresso.org/wp-content/uploads/upf_files/
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export TESTCODE_DIR=${ESPRESSO_ROOT}/test-suite/testcode
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@ -1,91 +0,0 @@
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#!/bin/bash
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#
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# Copyright (C) 2001 Quantum ESPRESSO
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#
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# This program is free software; you can redistribute it and/or
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# modify it under the terms of the GNU General Public License
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# as published by the Free Software Foundation; either version 2
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# of the License. See the file `License' in the root directory
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# of the present distribution.
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include ./ENVIRONMENT
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default :
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@echo 'To run Quantum ESPRESSO test-suite, type at the shell prompt:'
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@echo ' '
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@echo ' make target'
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@echo ' '
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@echo 'where <target> identifies an action'
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@echo ' run-tests : run-tests-serial (default)'
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@echo ' run-tests-serial : run all tests in SERIAL'
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@echo ' run-tests-XX-serial : run tests for XX={pw,cp} only, as above'
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@echo ' run-tests-parallel : run all tests in PARALLEL (4 MPI)'
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@echo ' run-tests-XX-parallel : run tests for XX={pw,cp} only, as above'
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@echo ' run-custom-test testdir=DIR : run test in DIR only (serial)'
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@echo ' run-custom-test-parallel testdir=DIR : run test in DIR only (parallel 4 MPI)'
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@echo ' compare : compare last output with reference'
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@echo ' pseudo : download needed PPs into ESPRESSO_PSEUDO'
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@echo ' clean : clean stdout/sderr of all tests'
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@echo ' '
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@echo 'For additional advanced commands and settings please manually inspect'
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@echo 'ENVIRONMENT and Makefile files'
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prolog :
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@sed "s|XXXXXX|$(ESPRESSO_ROOT)|g" < userconfig.tmp > userconfig
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pseudo :
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@./check_pseudo.sh ./
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run-tests : run-tests-serial
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run-tests-serial : run-tests-all_currents-serial
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run-tests-parallel : run-tests-all_currents-parallel
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run-tests-all_currents-serial : prolog pseudo
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@if ! test -d $(ESPRESSO_TMPDIR); then mkdir $(ESPRESSO_TMPDIR); fi
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env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=all_currents_all
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run-tests-all_currents-parallel : prolog pseudo
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@if ! test -d $(ESPRESSO_TMPDIR); then mkdir $(ESPRESSO_TMPDIR); fi
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env QE_USE_MPI=1 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=all_currents_all
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run-custom-test : run-custom-test-serial
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run-custom-test-serial : prolog pseudo
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@if test -d $(testdir); then \
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env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=$(testdir) ; fi
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run-custom-test-parallel : prolog pseudo
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@if test -d $(testdir); then \
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env QE_USE_MPI=1 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=$(testdir) ; fi
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create-reference-all_currents : prolog pseudo
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@if ! test -d $(ESPRESSO_TMPDIR); then mkdir $(ESPRESSO_TMPDIR); fi
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env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --category=all_currents_all make-benchmarks
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compare : compare-all_currents
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compare-all_currents : prolog pseudo
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${TESTCODE_DIR}/bin/testcode.py --category=all_currents_all --verbose compare 2>&1 | tee out.ALL_CURRENTS.`date +%Y%m%d_%H%M%S`
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clean:
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# output files
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@for x in `find energy_current_* -name "test*"`; do rm -rf $$x; done
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# error files
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@for x in `find energy_current_* -name "CRASH"`; do rm -rf $$x; done
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@rm -f userconfig
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# Calling 'purge' means remove all reference outputs... be careful!
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purge: clean
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@for x in `find energy_current_* -name "benchmark*"`; do rm -rf $$x; done
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.PHONY: pseudo
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@ -1,42 +0,0 @@
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#!/bin/bash
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#
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# Copyright (C) 2001-2016 Quantum ESPRESSO group
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#
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# This program is free software; you can redistribute it and/or
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# modify it under the terms of the GNU General Public License
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# as published by the Free Software Foundation; either version 2
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# of the License. See the file `License' in the root directory
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# of the present distribution.
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if test "`which curl`" = "" ; then
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if test "`which wget`" = "" ; then
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echo "### wget or curl not found: will not be able to download missing PP ###"
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else
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DOWNLOADER="wget -O"
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# echo "wget found"
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fi
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else
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DOWNLOADER="curl -o"
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# echo "curl found"
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fi
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echo ${ESPRESSO_PSEUDO}
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echo ${NETWORK_PSEUDO}
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inputs=`find $1* -type f -name "*.in" -not -name "test.*" -not -name "benchmark.*"`
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pp_files=`for x in ${inputs}; do grep UPF ${x} | awk '{print $3}'; done`
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for pp_file in ${pp_files} ; do
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if ! test -f ${ESPRESSO_PSEUDO}/${pp_file} ; then
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echo -n "Downloading ${pp_file} to ${ESPRESSO_PSEUDO} ... "
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#${DOWNLOADER} ${ESPRESSO_PSEUDO}/${pp_file} ${NETWORK_PSEUDO}/${pp_file} 2> /dev/null
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${DOWNLOADER} ${ESPRESSO_PSEUDO}/${pp_file} ${NETWORK_PSEUDO}/${pp_file}
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if test $? != 0 ; then
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echo "Download of" ${pp_file} "FAILED, do it manually -- Testing aborted!"
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exit -1
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#else
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#echo "done."
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fi
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#else
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#echo "No need to download ${pp_file}."
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fi
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done
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@ -1,13 +0,0 @@
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[energy_current_rotation/]
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program = h2o_mol
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[energy_current_translation/]
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program = translation
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[energy_current_h2o]
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program = h2o_mol_t
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[categories]
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all_currents_all = energy_current_*
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@ -1 +0,0 @@
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../examples/pseudo
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@ -1,41 +0,0 @@
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&energy_current
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delta_t= 0.100,
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file_output= 'current_hz_ar',
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eta= 0.100,
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n_max= 5,
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! ec_test= .true.,
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add_i_current_b = .true.,
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re_init_wfc_1 = .true.,
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n_repeat_every_step = 4
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/
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&CONTROL
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calculation='md',
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restart_mode='from_scratch',
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pseudo_dir='../../pseudo',
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outdir='./save',
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disk_io = 'none',
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/
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&SYSTEM
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ibrav=1,
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celldm(1) = 10.,
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nat= 1,
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ntyp= 1,
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ecutwfc = 40.d0,
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/
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&ELECTRONS
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conv_thr = 1.D-15,
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mixing_beta = 0.7,
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startingwfc = 'random'
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/
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&IONS
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ion_velocities = 'from_input',
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/
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ATOMIC_SPECIES
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Ar 39.948 Ar.pbe-mt.UPF
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ATOMIC_POSITIONS (bohr)
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Ar 0.0 0.0 0.0
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ATOMIC_VELOCITIES
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Ar 1.d-5 1.d-5 1.d-5
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K_POINTS {Gamma}
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@ -1,43 +0,0 @@
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&energy_current
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delta_t= 0.500,
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file_output= 'current_hz_h2o',
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eta= 0.100,
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n_max= 5,
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add_i_current_b = .true.,
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re_init_wfc_1 = .true.,
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n_repeat_every_step = 10
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/
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&CONTROL
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calculation='md',
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restart_mode='from_scratch',
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pseudo_dir='../../pseudo',
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outdir='./save',
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disk_io = 'none',
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/
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&SYSTEM
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ibrav=1,
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celldm(1) = 10.,
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nat= 3,
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ntyp= 2,
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ecutwfc = 40.d0,
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/
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&ELECTRONS
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conv_thr = 1.D-11,
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mixing_beta = 0.7,
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/
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&IONS
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ion_velocities = 'from_input',
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/
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ATOMIC_SPECIES
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H 1.00000000 H.pbe-vbc.UPF
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O 16.00000000 O.pbe-mt.UPF
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ATOMIC_POSITIONS {bohr}
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H 0.57164238 0.94335166 0.96565043
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H -0.24339682 -0.43501513 -1.37874473
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O -0.32824556 -0.50852550 0.41309430
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ATOMIC_VELOCITIES
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H -0.38060793839043E-03 0.11644696237662E-02 -0.18055220775137E-03
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H 0.14854564679755E-02 -0.65844095250918E-03 -0.37960675829410E-02
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O -0.69053033099076E-04 -0.31626791953560E-04 0.24853873691829E-03
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K_POINTS {Gamma}
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@ -1,33 +0,0 @@
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[h2o_mol_t]
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exe = XXXXXX/energy_current/tests/run-all_currents.x
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extract_program = XXXXXX/energy_current/tests/extract-all_currents.x
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inputs_args = ('*.in', '')
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run_cmd_template = tc.program tc.input tc.output tc.error
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tolerance = ( (1.0e-1, 2.5e-5 ) )
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skip_program = grep
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skip_args = 'not present in this version'
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[h2o_mol]
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exe = XXXXXX/energy_current/tests/run-all_currents.x
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extract_program = XXXXXX/energy_current/tests/extract-all_currents.x
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inputs_args = ('*.in', '')
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run_cmd_template = tc.program tc.input tc.output tc.error
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tolerance = ( (1.0e-1, 1.0e-7 ) )
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skip_program = grep
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skip_args = 'not present in this version'
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[translation]
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exe = XXXXXX/energy_current/tests/run-all_currents.x
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extract_program = XXXXXX/energy_current/tests/extract-all_currents.x
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inputs_args = ('*.in', '')
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run_cmd_template = tc.program tc.input tc.output tc.error
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tolerance = ( (1.0e-2, 1.0e-4 ) )
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skip_program = grep
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skip_args = 'not present in this version'
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[user]
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benchmark = 20210518
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date_fmt = %d%m%y
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diff = vimdiff
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