Merge pull request #5 from sponce24/develop

Adding the test-suite for Wannier90 (only 4 tests at present).

test-suite/.gitignore

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+userconfig

test-suite/ENVIRONMENT

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+# Copyright (C) 2001-2016 Quantum ESPRESSO group
+# 
+# This program is free software; you can redistribute it and/or
+# modify it under the terms of the GNU General Public License
+# as published by the Free Software Foundation; either version 2
+# of the License. See the file `License' in the root directory
+# of the present distribution.
+#
+####################################################################################
+
+
+export WANNIER_ROOT=${PWD}/../
+
+export TESTCODE_DIR=${WANNIER_ROOT}/test-suite/testcode
+
+# SP: Number of processor when run-tests-parallel
+export TESTCODE_NPROCS=4

test-suite/Makefile

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+# Copyright (C) 2001-2016 Quantum ESPRESSO group
+# 
+# This program is free software; you can redistribute it and/or
+# modify it under the terms of the GNU General Public License
+# as published by the Free Software Foundation; either version 2
+# of the License. See the file `License' in the root directory
+# of the present distribution.
+#
+# Original: Filippo Spiga (filippo.spiga@quantum-espresso.org)
+# Maintainer: Samuel Ponce
+#
+# Makefile to run regression numerical tests. Simple is good
+
+include ./ENVIRONMENT
+
+default :
+	@echo 'To run Wannier90 test-suite, type at the shell prompt:'
+	@echo ' '
+	@echo '  make target'
+	@echo ' '
+	@echo 'where <target> identifies an action'
+	@echo ' run-tests          : run-tests-serial (default)'
+	@echo ' run-tests-serial   : run all tests in SERIAL' 
+	@echo ' run-tests-parallel : run all tests in PARALLEL (4 MPI)'
+	@echo ' compare            : compare last output generated with reference'
+	@echo ' clean              : clean output (our/err files) of all tests'
+	@echo ' '
+	@echo 'For additional advanced commands and settings please manually inspect'
+	@echo 'ENVIRONMENT and Makefile files'
+
+prolog :
+#	@if [ ! -f userconfig ]; then \
+	sed "s|XXXXXX|$(WANNIER_ROOT)|g" < userconfig.tmp > userconfig; fi
+	@sed "s|XXXXXX|$(WANNIER_ROOT)|g" < userconfig.tmp > userconfig
+
+run-tests : run-tests-serial
+
+run-tests-serial : run-tests-wannier-serial
+
+run-tests-parallel : run-tests-wannier-parallel
+
+run-custom-test : run-custom-test-serial
+
+run-tests-wannier-serial : prolog 
+	        env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=wannier_all
+
+run-tests-wannier-parallel : prolog 
+	        env QE_USE_MPI=1 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=wannier_all
+
+run-custom-test-serial : prolog 
+	@if test -d $(testdir); then \
+	env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=$(testdir) ; fi
+
+run-custom-test-parallel : prolog 
+	@if test -d $(testdir); then \
+	env QE_USE_MPI=1 ${TESTCODE_DIR}/bin/testcode.py --verbose --category=$(testdir) ; fi
+
+
+compare : compare-cp compare-pw compare-epw
+
+# All comparison outputs are, so far, generated only in SERIAL
+create-reference : prolog
+	env QE_USE_MPI=0 ${TESTCODE_DIR}/bin/testcode.py --category=_default_ make-benchmarks
+
+compare-wannier : prolog
+	${TESTCODE_DIR}/bin/testcode.py --category=wannier_all  --verbose compare 2>&1 | tee out.WANNIER90.`date +%Y%m%d_%H%M%S`
+
+clean:
+	@for x in `find pw_* -name "test*"`; do rm -rf $$x; done
+	@for x in `find cp_* -name "test*"`; do rm -rf $$x; done
+
+# Calling 'purge' means remove all reference outputs... be careful!
+purge: clean
+	@for x in `find pw_* -name "benchmark*"`; do rm -rf $$x; done
+	@for x in `find cp_* -name "benchmark*"`; do rm -rf $$x; done

test-suite/README

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+# Copyright (C) 2001-2020 Quantum ESPRESSO Foundation
+# Created by Filippo Spiga (filippo.spiga@quantum-espresso.org)
+# Maintainer: Samuel Ponce
+
+TEST-SUITE  v1.0.0
+------------------
+
+Type 'make' for the list of possible 
+
+You can run make with several options:
+
+A) Run all PW and CP tests in serial and show a final report
+
+$ make run-tests
+
+If 'run-tests-parallel', it runs the custom test in parallel (4 MPI)
+
+
+B) Run the test that is in a single directory and show a final report
+
+$ make run-custom-test testdir=name_of_directory
+
+For example, the following runs only the tests in the pw_spinorbit directory
+$ make run-custom-test testdir=example01
+
+If 'run-custom-test-parallel', it runs the specified test in parallel (4 MPI)
+
+$ make run-custom-test-parallel testdir=example01
+
+
+
+
+REFERENCE OUTPUTS
+-----------------
+