Initial commit of the AENET code.

Author Bruno Mundim <bmundim@p7n01.(none)>
Author date 2017-01-02 17:48:39
Author local date 2017-01-02 12:48:39 -0500
Committer Bruno Mundim <bmundim@p7n01.(none)>
Committer date 2017-01-02 17:48:39
Committer local date 2017-01-02 12:48:39 -0500
Commit 5874abaa643d4472a2aa9d1c5dbe454dadbd8d1f
Tree 344bb47746997760317a8fa8b765b531faeeae2e
Initial commit of the AENET code.
Affected files:
LICENSE
README.org
README.pdf
README.txt
doc/Makefile
doc/aenet-doc.org
doc/aenet-doc.pdf
doc/aenet-doc.txt
doc/figures/flowchart.pdf
doc/figures/flowchart.png
doc/input-files/aenet-predict.py-input.org
doc/input-files/aenet-predict.py-input.txt
doc/input-files/fingerprint-setup.org
doc/input-files/fingerprint-setup.txt
doc/input-files/generate.x-input.org
doc/input-files/generate.x-input.txt
doc/input-files/predict.x-input.org
doc/input-files/predict.x-input.txt
doc/input-files/train.x-input.org
doc/input-files/train.x-input.txt
lib/._Lbfgsb.3.0
lib/Lbfgsb.3.0.tar.gz
lib/Makefile
lib/liblbfgsb.so
python/README.rst
python/aenet/__init__.py
python/aenet/_version.py
python/aenet/ase_calculator.py
python/aenet/core.pxd
python/aenet/core.pyx
python/aenet/tests/H.10t-10t.nn
python/aenet/tests/O.10t-10t.nn
python/aenet/tests/Ti.10t-10t.nn
python/aenet/tests/__init__.py
python/aenet/tests/test_ase.py
python/aenet/tests/test_core.py
python/aenet/timing.py
python/scripts/aenet-md.py
python/scripts/aenet-predict.py
python/scripts/input.json
python/setup.py
src/LICENSE
src/Makefile
src/Makefile.inc
src/VERSION
src/aeio.f90
src/aenet.f90
src/aenet.h
src/constants.f90
src/ext/README
src/ext/arglib.f90
src/ext/feedforward.f90
src/ext/io.f90
src/ext/lclist.f90
src/ext/sortlib.f90
src/ext/symmfunc.f90
src/ext/timing.f90
src/ext/unittest.f90
src/ext/xsflib.f90
src/generate.f90
src/geometry.f90
src/input.f90
src/license-header.txt
src/makefiles/Makefile.gfortran_debug
src/makefiles/Makefile.gfortran_mpi
src/makefiles/Makefile.gfortran_mpi_debug
src/makefiles/Makefile.gfortran_openblas_mpi
src/makefiles/Makefile.gfortran_openblas_serial
src/makefiles/Makefile.gfortran_serial
src/makefiles/Makefile.ifort_intelmpi
src/makefiles/Makefile.ifort_mpi
src/makefiles/Makefile.ifort_serial
src/makefiles/README
src/optimize.f90
src/parallel.F90
src/potential.f90
src/predict.F90
src/prepare-release.sh
src/random.f90
src/sfsetup.f90
src/tests/Makefile.inc
src/tests/README
src/tests/test_feedforward.f90
src/tests/test_geometry.f90
src/tests/test_lclist.f90
src/tests/test_sfsetup.f90
src/tests/test_symmfunc.f90
src/tests/test_xsflib.f90
src/tools/Makefile.inc
src/tools/README
src/tools/trnset2ASCII.f90
src/train.f90
src/trainset.f90
src/tsanalyze.f90
unittests/AuCu-dimer-forces/Au.05t-05t.nn
unittests/AuCu-dimer-forces/Cu.05t-05t.nn
unittests/AuCu-dimer-forces/H.05t-05t.nn
unittests/AuCu-dimer-forces/O.05t-05t.nn
unittests/AuCu-dimer-forces/dimer-x02.0.xsf
unittests/AuCu-dimer-forces/dimer-x02.1.xsf
unittests/AuCu-dimer-forces/dimer-x02.2.xsf
unittests/AuCu-dimer-forces/dimer-x02.3.xsf
unittests/AuCu-dimer-forces/dimer-x02.4.xsf
unittests/AuCu-dimer-forces/dimer-x02.5.xsf
unittests/AuCu-dimer-forces/dimer-x02.6.xsf
unittests/AuCu-dimer-forces/dimer-x02.7.xsf
unittests/AuCu-dimer-forces/dimer-x02.8.xsf
unittests/AuCu-dimer-forces/dimer-x02.9.xsf
unittests/AuCu-dimer-forces/dimer-x03.0.xsf
unittests/AuCu-dimer-forces/dimer-x03.1.xsf
unittests/AuCu-dimer-forces/dimer-x03.2.xsf
unittests/AuCu-dimer-forces/dimer-x03.3.xsf
unittests/AuCu-dimer-forces/dimer-x03.4.xsf
unittests/AuCu-dimer-forces/dimer-x03.5.xsf
unittests/AuCu-dimer-forces/dimer-x03.6.xsf
unittests/AuCu-dimer-forces/dimer-x03.7.xsf
unittests/AuCu-dimer-forces/dimer-x03.8.xsf
unittests/AuCu-dimer-forces/dimer-x03.9.xsf
unittests/AuCu-dimer-forces/dimer-x04.0.xsf
unittests/AuCu-dimer-forces/dimer-x04.1.xsf
unittests/AuCu-dimer-forces/dimer-x04.2.xsf
unittests/AuCu-dimer-forces/dimer-x04.3.xsf
unittests/AuCu-dimer-forces/dimer-x04.4.xsf
unittests/AuCu-dimer-forces/dimer-x04.5.xsf
unittests/AuCu-dimer-forces/dimer-x04.6.xsf
unittests/AuCu-dimer-forces/dimer-x04.7.xsf
unittests/AuCu-dimer-forces/dimer-x04.8.xsf
unittests/AuCu-dimer-forces/dimer-x04.9.xsf
unittests/AuCu-dimer-forces/dimer-x05.0.xsf
unittests/AuCu-dimer-forces/dimer-x05.1.xsf
unittests/AuCu-dimer-forces/dimer-x05.2.xsf
unittests/AuCu-dimer-forces/dimer-x05.3.xsf
unittests/AuCu-dimer-forces/dimer-x05.4.xsf
unittests/AuCu-dimer-forces/dimer-x05.5.xsf
unittests/AuCu-dimer-forces/dimer-x05.6.xsf
unittests/AuCu-dimer-forces/dimer-x05.7.xsf
unittests/AuCu-dimer-forces/dimer-x05.8.xsf
unittests/AuCu-dimer-forces/dimer-x05.9.xsf
unittests/AuCu-dimer-forces/dimer-x06.0.xsf
unittests/AuCu-dimer-forces/dimer-x06.1.xsf
unittests/AuCu-dimer-forces/dimer-x06.2.xsf
unittests/AuCu-dimer-forces/dimer-x06.3.xsf
unittests/AuCu-dimer-forces/dimer-x06.4.xsf
unittests/AuCu-dimer-forces/dimer-x06.5.xsf
unittests/AuCu-dimer-forces/dimer-x06.6.xsf
unittests/AuCu-dimer-forces/dimer-x06.7.xsf
unittests/AuCu-dimer-forces/dimer-x06.8.xsf
unittests/AuCu-dimer-forces/dimer-x06.9.xsf
unittests/AuCu-dimer-forces/dimer-x07.0.xsf
unittests/AuCu-dimer-forces/dimer-x07.1.xsf
unittests/AuCu-dimer-forces/dimer-x07.2.xsf
unittests/AuCu-dimer-forces/dimer-x07.3.xsf
unittests/AuCu-dimer-forces/dimer-x07.4.xsf
unittests/AuCu-dimer-forces/dimer-x07.5.xsf
unittests/AuCu-dimer-forces/dimer-x07.6.xsf
unittests/AuCu-dimer-forces/dimer-x07.7.xsf
unittests/AuCu-dimer-forces/dimer-x07.8.xsf
unittests/AuCu-dimer-forces/dimer-x07.9.xsf
unittests/AuCu-dimer-forces/dimer-x08.0.xsf
unittests/AuCu-dimer-forces/dimer-x08.1.xsf
unittests/AuCu-dimer-forces/dimer-x08.2.xsf
unittests/AuCu-dimer-forces/dimer-x08.3.xsf
unittests/AuCu-dimer-forces/dimer-x08.4.xsf
unittests/AuCu-dimer-forces/dimer-x08.5.xsf
unittests/AuCu-dimer-forces/dimer-x08.6.xsf
unittests/AuCu-dimer-forces/dimer-x08.7.xsf
unittests/AuCu-dimer-forces/dimer-x08.8.xsf
unittests/AuCu-dimer-forces/dimer-x08.9.xsf
unittests/AuCu-dimer-forces/dimer-x09.0.xsf
unittests/AuCu-dimer-forces/dimer-x09.1.xsf
unittests/AuCu-dimer-forces/dimer-x09.2.xsf
unittests/AuCu-dimer-forces/dimer-x09.3.xsf
unittests/AuCu-dimer-forces/dimer-x09.4.xsf
unittests/AuCu-dimer-forces/dimer-x09.5.xsf
unittests/AuCu-dimer-forces/dimer-x09.6.xsf
unittests/AuCu-dimer-forces/dimer-x09.7.xsf
unittests/AuCu-dimer-forces/dimer-x09.8.xsf
unittests/AuCu-dimer-forces/dimer-x09.9.xsf
unittests/AuCu-dimer-forces/dimer-x10.0.xsf
unittests/AuCu-dimer-forces/dimer.xsf-in
unittests/AuCu-dimer-forces/forces.dat
unittests/AuCu-dimer-forces/get-forces.sh
unittests/AuCu-dimer-forces/mkstruc.sh
unittests/AuCu-dimer-forces/plot-forces.gnu
unittests/AuCu-dimer-forces/predict.in
unittests/AuCu-dimer-forces/sample-output/dimer-x02.0.xsf.out
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unittests/AuCu-dimer-forces/sample-output/dimer-x02.2.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x02.3.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x02.4.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x02.5.xsf.out
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unittests/AuCu-dimer-forces/sample-output/dimer-x02.7.xsf.out
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unittests/AuCu-dimer-forces/sample-output/dimer-x02.9.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x03.0.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x03.1.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x03.2.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x03.3.xsf.out
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unittests/AuCu-dimer-forces/sample-output/dimer-x03.5.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x03.6.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x03.7.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x03.8.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x03.9.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x04.0.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x04.1.xsf.out
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unittests/AuCu-dimer-forces/sample-output/dimer-x04.3.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x04.4.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x04.5.xsf.out
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unittests/AuCu-dimer-forces/sample-output/dimer-x05.0.xsf.out
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unittests/AuCu-dimer-forces/sample-output/dimer-x07.9.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x08.0.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x08.1.xsf.out
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unittests/AuCu-dimer-forces/sample-output/dimer-x08.5.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x08.6.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x08.7.xsf.out
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unittests/AuCu-dimer-forces/sample-output/dimer-x09.0.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x09.1.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x09.2.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x09.3.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x09.4.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x09.5.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x09.6.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x09.7.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x09.8.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x09.9.xsf.out
unittests/AuCu-dimer-forces/sample-output/dimer-x10.0.xsf.out
unittests/AuCu-dimer-forces/sample-output/graph-forces.pdf
unittests/Cu-dimer-forces/Au.05t-05t.nn
unittests/Cu-dimer-forces/Cu.05t-05t.nn
unittests/Cu-dimer-forces/H.05t-05t.nn
unittests/Cu-dimer-forces/O.05t-05t.nn
unittests/Cu-dimer-forces/dimer-x02.0.xsf
unittests/Cu-dimer-forces/dimer-x02.1.xsf
unittests/Cu-dimer-forces/dimer-x02.2.xsf
unittests/Cu-dimer-forces/dimer-x02.3.xsf
unittests/Cu-dimer-forces/dimer-x02.4.xsf
unittests/Cu-dimer-forces/dimer-x02.5.xsf
unittests/Cu-dimer-forces/dimer-x02.6.xsf
unittests/Cu-dimer-forces/dimer-x02.7.xsf
unittests/Cu-dimer-forces/dimer-x02.8.xsf
unittests/Cu-dimer-forces/dimer-x02.9.xsf
unittests/Cu-dimer-forces/dimer-x03.0.xsf
unittests/Cu-dimer-forces/dimer-x03.1.xsf
unittests/Cu-dimer-forces/dimer-x03.2.xsf
unittests/Cu-dimer-forces/dimer-x03.3.xsf
unittests/Cu-dimer-forces/dimer-x03.4.xsf
unittests/Cu-dimer-forces/dimer-x03.5.xsf
unittests/Cu-dimer-forces/dimer-x03.6.xsf
unittests/Cu-dimer-forces/dimer-x03.7.xsf
unittests/Cu-dimer-forces/dimer-x03.8.xsf
unittests/Cu-dimer-forces/dimer-x03.9.xsf
unittests/Cu-dimer-forces/dimer-x04.0.xsf
unittests/Cu-dimer-forces/dimer-x04.1.xsf
unittests/Cu-dimer-forces/dimer-x04.2.xsf
unittests/Cu-dimer-forces/dimer-x04.3.xsf
unittests/Cu-dimer-forces/dimer-x04.4.xsf
unittests/Cu-dimer-forces/dimer-x04.5.xsf
unittests/Cu-dimer-forces/dimer-x04.6.xsf
unittests/Cu-dimer-forces/dimer-x04.7.xsf
unittests/Cu-dimer-forces/dimer-x04.8.xsf
unittests/Cu-dimer-forces/dimer-x04.9.xsf
unittests/Cu-dimer-forces/dimer-x05.0.xsf
unittests/Cu-dimer-forces/dimer-x05.1.xsf
unittests/Cu-dimer-forces/dimer-x05.2.xsf
unittests/Cu-dimer-forces/dimer-x05.3.xsf
unittests/Cu-dimer-forces/dimer-x05.4.xsf
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unittests/Cu-dimer-forces/dimer-x05.9.xsf
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unittests/Cu-dimer-forces/dimer-x06.4.xsf
unittests/Cu-dimer-forces/dimer-x06.5.xsf
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unittests/Cu-dimer-forces/dimer-x07.0.xsf
unittests/Cu-dimer-forces/dimer-x07.1.xsf
unittests/Cu-dimer-forces/dimer-x07.2.xsf
unittests/Cu-dimer-forces/dimer-x07.3.xsf
unittests/Cu-dimer-forces/dimer-x07.4.xsf
unittests/Cu-dimer-forces/dimer-x07.5.xsf
unittests/Cu-dimer-forces/dimer-x07.6.xsf
unittests/Cu-dimer-forces/dimer-x07.7.xsf
unittests/Cu-dimer-forces/dimer-x07.8.xsf
unittests/Cu-dimer-forces/dimer-x07.9.xsf
unittests/Cu-dimer-forces/dimer-x08.0.xsf
unittests/Cu-dimer-forces/dimer-x08.1.xsf
unittests/Cu-dimer-forces/dimer-x08.2.xsf
unittests/Cu-dimer-forces/dimer-x08.3.xsf
unittests/Cu-dimer-forces/dimer-x08.4.xsf
unittests/Cu-dimer-forces/dimer-x08.5.xsf
unittests/Cu-dimer-forces/dimer-x08.6.xsf
unittests/Cu-dimer-forces/dimer-x08.7.xsf
unittests/Cu-dimer-forces/dimer-x08.8.xsf
unittests/Cu-dimer-forces/dimer-x08.9.xsf
unittests/Cu-dimer-forces/dimer-x09.0.xsf
unittests/Cu-dimer-forces/dimer-x09.1.xsf
unittests/Cu-dimer-forces/dimer-x09.2.xsf
unittests/Cu-dimer-forces/dimer-x09.3.xsf
unittests/Cu-dimer-forces/dimer-x09.4.xsf
unittests/Cu-dimer-forces/dimer-x09.5.xsf
unittests/Cu-dimer-forces/dimer-x09.6.xsf
unittests/Cu-dimer-forces/dimer-x09.7.xsf
unittests/Cu-dimer-forces/dimer-x09.8.xsf
unittests/Cu-dimer-forces/dimer-x09.9.xsf
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unittests/Cu-dimer-forces/dimer.xsf-in
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unittests/Cu-dimer-forces/mkstruc.sh
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unittests/Cu-dimer-forces/output-reference/dimer-x02.8.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x02.9.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x03.0.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x03.1.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x03.2.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x03.3.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x03.4.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x03.5.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x03.6.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x03.7.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x03.8.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x03.9.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x04.0.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x04.1.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x04.2.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x04.3.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x04.4.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x04.5.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x04.6.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x04.7.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x04.8.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x04.9.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x05.0.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x05.1.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x05.2.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x05.3.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x05.4.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x05.5.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x05.6.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x05.7.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x05.8.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x05.9.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x06.0.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x06.1.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x06.2.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x06.3.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x06.4.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x06.5.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x06.6.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x06.7.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x06.8.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x06.9.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x07.0.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x07.1.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x07.2.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x07.3.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x07.4.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x07.5.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x07.6.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x07.7.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x07.8.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x07.9.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x08.0.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x08.1.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x08.2.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x08.3.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x08.4.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x08.5.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x08.6.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x08.7.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x08.8.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x08.9.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x09.0.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x09.1.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x09.2.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x09.3.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x09.4.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x09.5.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x09.6.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x09.7.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x09.8.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x09.9.xsf.out
unittests/Cu-dimer-forces/output-reference/dimer-x10.0.xsf.out
unittests/Cu-dimer-forces/output-reference/graph-forces.pdf
unittests/Cu-dimer-forces/plot-forces.gnu
unittests/Cu-dimer-forces/predict.in
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