mirror of
https://github.com/LCPQ/quantum_package
synced 2024-10-19 22:41:48 +02:00
Merge branch 'master' of github.com:scemama/quantum_package
This commit is contained in:
commit
cb0ac6956c
@ -11,10 +11,13 @@ BUILDDIR = build
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help:
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help:
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@$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
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@$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
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.PHONY: help Makefile
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.PHONY: help Makefile auto
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auto:
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cd source ; python2 auto_generate.py
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# Catch-all target: route all unknown targets to Sphinx using the new
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# Catch-all target: route all unknown targets to Sphinx using the new
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# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
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# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
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%: Makefile
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%: Makefile
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cd source ; python2 auto_generate.py
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@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
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@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
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@ -4,14 +4,17 @@
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qp_test
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qp_test
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=======
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=======
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This command runs the consistency test of |qp|. The tests are run with the |Bats| shell testing environment.
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This command runs the consistency test of |qp|.
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The tests are run with the |Bats| shell testing environment.
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If the name of a test of its number is specified on the command line, only this
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test will be run.
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Usage
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Usage
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-----
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-----
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.. code:: bash
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.. code:: bash
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qp_test [FLAGS]
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qp_test [FLAGS] [TEST]
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Flags :
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Flags :
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[-a] Run all the tests
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[-a] Run all the tests
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[-v] Verbose mode: shows the output of the runs
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[-v] Verbose mode: shows the output of the runs
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@ -5,7 +5,7 @@
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Runs all the possible tests using bats.
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Runs all the possible tests using bats.
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Usage:
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Usage:
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qp_test [-av]
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qp_test [-av] [TEST]
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Options:
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Options:
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-v verbose output
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-v verbose output
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@ -34,6 +34,9 @@ def main(arguments):
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number, _ = f.split('.',1)
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number, _ = f.split('.',1)
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l_bats.append( (int(number), os.path.join(dirname,f)) )
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l_bats.append( (int(number), os.path.join(dirname,f)) )
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if arguments["TEST"]:
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os.environ["TEST"] = arguments["TEST"]
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if arguments["-a"]:
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if arguments["-a"]:
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for (dirname, _, filenames) in os.walk(QP_SRC, followlinks=False) :
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for (dirname, _, filenames) in os.walk(QP_SRC, followlinks=False) :
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if "IRPF90_temp" not in dirname:
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if "IRPF90_temp" not in dirname:
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@ -55,12 +58,12 @@ def main(arguments):
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print ""
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print ""
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if arguments["-v"]:
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if arguments["-v"]:
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p1 = subprocess.Popen(["python2", "bats_to_sh.py", bats_file], \
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p1 = subprocess.Popen(["python2", "bats_to_sh.py", bats_file], \
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stdout=subprocess.PIPE)
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stdout=subprocess.PIPE, env=os.environ)
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p2 = subprocess.Popen(["bash"], stdin=p1.stdout)
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p2 = subprocess.Popen(["bash"], stdin=p1.stdout, env=os.environ)
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_, _ = os.waitpid(p2.pid,0)
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_, _ = os.waitpid(p2.pid,0)
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_, _ = os.waitpid(p1.pid,0)
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_, _ = os.waitpid(p1.pid,0)
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else:
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else:
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subprocess.check_call(["bats", bats_file])
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subprocess.check_call(["bats", bats_file], env=os.environ)
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@ -29,7 +29,7 @@ function run() {
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@test "[Cu(NH3)4]2+" {
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@test "[Cu(NH3)4]2+" {
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qp_set_mo_class cu_nh3_4_2plus.ezfio -core "[1-24]" -act "[25-45]" -del "[46-87]"
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qp_set_mo_class cu_nh3_4_2plus.ezfio -core "[1-24]" -act "[25-45]" -del "[46-87]"
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run cu_nh3_4_2plus.ezfio -1862.98687225779 -1862.68821075043
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run cu_nh3_4_2plus.ezfio -1862.98685486633 -1862.68819645070
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}
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}
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@test "C2H2" {
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@test "C2H2" {
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@ -70,7 +70,7 @@ function run() {
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@test "CH4" {
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@test "CH4" {
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qp_set_mo_class ch4.ezfio -core "[1]" -act "[2-30]" -del "[31-59]"
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qp_set_mo_class ch4.ezfio -core "[1]" -act "[2-30]" -del "[31-59]"
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run ch4.ezfio -40.2403957502264 -39.8433160343413
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run ch4.ezfio -40.2403916878857 -39.8433229646061
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}
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}
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@test "CO2" {
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@test "CO2" {
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@ -44,3 +44,14 @@ function test_exe() {
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fi
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fi
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}
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}
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run_only_test() {
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if [[ "$BATS_TEST_DESCRIPTION" != "$1" ]] && [[ "$BATS_TEST_NUMBER" -ne "$1" ]]; then
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skip
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fi
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}
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setup() {
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if [[ -n $TEST ]] ; then
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run_only_test $TEST
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fi
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}
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@ -13,7 +13,7 @@ for i in raw_data:
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if i == "@":
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if i == "@":
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inside = True
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inside = True
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elif i == "{" and inside and level == 0:
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elif i == "{" and inside and level == 0:
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new_i = ""
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new_i = "\nsetup\n"
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elif i == "}" and inside and level == 1:
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elif i == "}" and inside and level == 1:
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inside = False
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inside = False
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new_i = ""
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new_i = ""
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