LICENSE
MANIFEST.in
README.md
setup.cfg
setup.py
src/SITH/SITH.py
src/SITH/SithWriter.py
src/SITH/Utilities.py
src/SITH/Visualization.py
src/SITH.egg-info/PKG-INFO
src/SITH.egg-info/SOURCES.txt
src/SITH.egg-info/dependency_links.txt
src/SITH.egg-info/requires.txt
src/SITH.egg-info/top_level.txt
src/SITH/SITH.egg-info/PKG-INFO
src/SITH/SITH.egg-info/SOURCES.txt
src/SITH/SITH.egg-info/dependency_links.txt
src/SITH/SITH.egg-info/requires.txt
src/SITH/SITH.egg-info/top_level.txt
src/SITH/__pycache__/SITH.cpython-39.pyc
src/SITH/__pycache__/SITH_Utilities.cpython-39.pyc
src/SITH/__pycache__/Sith.cpython-39.pyc
src/SITH/__pycache__/SithWriter.cpython-39.pyc
src/SITH/__pycache__/Utilities.cpython-39.pyc
src/SITH/__pycache__/__init__.cpython-39.pyc
tests/1.7-dq.txt
tests/1.7-energy.txt
tests/Ala-stretched00.fchk
tests/Ala-stretched10.fchk
tests/E_RICs.txt
tests/Error.txt
tests/__init__.py
tests/atomIndices.txt
tests/delta_q.txt
tests/empty.fchk
tests/frankenTest-methanol.fchk
tests/hessianBadabing.txt
tests/moh-summary.txt
tests/moh-x0-1.7.fchk
tests/moh-x0-1.7.xyz
tests/moh-x0-1.71.7-summary.txt
tests/moh-x0-moved-summary.txt
tests/summary.txt
tests/test-methanol.fchk
tests/test-methanol.xyz
tests/test_SITH.py
tests/test_SITH_Utilities.py
tests/test_SithWriter.py
tests/test_resources.py
tests/x0-key.xyz
tests/x0.fchk
tests/x0.xyz
tests/x0summary.txt
tests/x0xyzSummary.txt
tests/x0xyzSummary.txtsummary.txt
tests/xF-key.xyz
tests/xF.fchk
tests/xF.xyz
tests/xyzSummary.txtsummary.txt
tests/xyzsummary.txt
tests/__pycache__/__init__.cpython-39.pyc
tests/__pycache__/test_JEDI.cpython-39-pytest-7.1.2.pyc
tests/__pycache__/test_JediResults.cpython-39-pytest-7.1.2.pyc
tests/__pycache__/test_SITH.cpython-39-pytest-7.1.2.pyc
tests/__pycache__/test_SITH_Utilities.cpython-39-pytest-7.1.2.pyc
tests/__pycache__/test_SithResults.cpython-39-pytest-7.1.2.pyc
tests/__pycache__/test_SithWriter.cpython-39-pytest-7.1.2.pyc
tests/__pycache__/test_resources.cpython-39-pytest-7.1.2.pyc
tests/__pycache__/test_variables.cpython-39-pytest-7.1.2.pyc
tests/deformed/moh-xF-1.5.fchk
tests/deformed/moh-xF-1.5.xyz
tests/deformed/moh-xF-1.5xyzSummary.txtsummary.txt
tests/deformed/moh-xF-1.6.fchk
tests/deformed/moh-xF-1.6.xyz
tests/deformed/moh-xF-1.6xyzSummary.txtsummary.txt
tests/deformed/moh-xF-1.7.fchk
tests/deformed/moh-xF-1.7.xyz
tests/deformed/moh-xF-1.7xyzSummary.txtsummary.txt
tests/deformed/moh-xF-1.8.fchk
tests/deformed/moh-xF-1.8.xyz
tests/deformed/moh-xF-1.8xyzSummary.txtsummary.txt
tests/deformed/moh-xF-1.9.fchk
tests/deformed/moh-xF-1.9.xyz
tests/deformed/moh-xF-1.9xyzSummary.txtsummary.txt
tests/forTesting/moh-x0-1.7.chk
tests/forTesting/moh-x0-1.7.com
tests/forTesting/moh-x0-1.7.fchk
tests/forTesting/moh-x0-1.7.log
tests/forTesting/moh-x0-1.7.out
tests/forTesting/moh-x0-1.7.sh
tests/forTesting/moh-x0.chk
tests/forTesting/moh-x0.com
tests/forTesting/moh-x0.fchk
tests/forTesting/moh-x0.log
tests/forTesting/moh-x0.out
tests/forTesting/moh-x0.sh
tests/forTesting/moh-xF-1.3.com
tests/forTesting/moh-xF-1.3.sh
tests/forTesting/moh-xF-1.5.com
tests/forTesting/moh-xF-1.6.chk
tests/forTesting/moh-xF-1.6.com
tests/forTesting/moh-xF-1.6.fchk
tests/forTesting/moh-xF-1.6.log
tests/forTesting/moh-xF-1.6.out
tests/forTesting/moh-xF-1.6.sh
tests/forTesting/moh-xF-1.7.chk
tests/forTesting/moh-xF-1.7.com
tests/forTesting/moh-xF-1.7.fchk
tests/forTesting/moh-xF-1.7.log
tests/forTesting/moh-xF-1.7.out
tests/forTesting/moh-xF-1.7.sh
tests/forTesting/moh-xF-1.8.chk
tests/forTesting/moh-xF-1.8.com
tests/forTesting/moh-xF-1.8.fchk
tests/forTesting/moh-xF-1.8.log
tests/forTesting/moh-xF-1.8.out
tests/forTesting/moh-xF-1.8.sh
tests/forTesting/moh-xF-1.9.chk
tests/forTesting/moh-xF-1.9.com
tests/forTesting/moh-xF-1.9.fchk
tests/forTesting/moh-xF-1.9.log
tests/forTesting/moh-xF-1.9.out
tests/forTesting/moh-xF-1.9.sh
tests/forTesting/moh-xF.chk
tests/forTesting/moh-xF.com
tests/forTesting/moh-xF.fchk
tests/forTesting/moh-xF.log
tests/forTesting/moh-xF.out
tests/forTesting/moh-xF.sh
tests/forTesting/au/diff.txt
tests/forTesting/au/moh-x0-au.chk
tests/forTesting/au/moh-x0-au.com
tests/forTesting/au/moh-x0-au.fchk
tests/forTesting/au/moh-x0-au.log
tests/forTesting/au/moh-x0-au.out
tests/forTesting/au/moh-x0-au.sh
tests/forTesting/x0xF/E_RIMs.txt
tests/forTesting/x0xF/E_RIMs_perc.txt
tests/forTesting/x0xF/E_geoms.txt
tests/forTesting/x0xF/H_Cart.txt
tests/forTesting/x0xF/b_mat.txt
tests/forTesting/x0xF/b_transp.txt
tests/forTesting/x0xF/ba.txt
tests/forTesting/x0xF/bl.txt
tests/forTesting/x0xF/da.txt
tests/forTesting/x0xF/delta_q.txt
tests/forTesting/x0xF/energies.txt
tests/forTesting/x0xF/x0-a.txt
tests/forTesting/x0xF/x0-a.xyz
tests/forTesting/x0xF/x0-au.txt
tests/forTesting/x0xF/x0-au.xyz
tests/forTesting/x0xF/xF-a.txt
tests/forTesting/x0xF/xF-a.xyz
tests/forTesting/x0xF/xF-au.txt
tests/forTesting/x0xF/xF-au.xyz
tests/forTesting/x0xF-1.6/E_RIMs.txt
tests/forTesting/x0xF-1.6/E_RIMs_perc.txt
tests/forTesting/x0xF-1.6/E_geoms.txt
tests/forTesting/x0xF-1.6/H_Cart.txt
tests/forTesting/x0xF-1.6/b_mat.txt
tests/forTesting/x0xF-1.6/b_transp.txt
tests/forTesting/x0xF-1.6/ba.txt
tests/forTesting/x0xF-1.6/bl.txt
tests/forTesting/x0xF-1.6/da.txt
tests/forTesting/x0xF-1.6/delta_q.txt
tests/forTesting/x0xF-1.6/energies.txt
tests/forTesting/x0xF-1.6/x0.txt
tests/forTesting/x0xF-1.6/x0.xyz
tests/forTesting/x0xF-1.6/xF.txt
tests/forTesting/x0xF-1.6/xF.xyz
tests/franken-Dir/frankenstein-1.fchk
tests/franken-Dir/frankenstein-2.fchk
tests/global-ref-test/Gly-streched00.fchk
tests/global-ref-test/global-ref-gly-E_RICs.txt
tests/global-ref-test/global-ref-gly-Error.txt
tests/global-ref-test/global-ref-gly-delta_q.txt
tests/global-ref-test/global-ref-gly-summary.txt
tests/glycine-ds-test/E_RICs.txt
tests/glycine-ds-test/Gly-x0.fchk
tests/glycine-ds-test/Gly-x0.xyz
tests/glycine-ds-test/Gly-x0summary.txt
tests/glycine-ds-test/delta_q.txt
tests/glycine-ds-test/gly-summary.txt
tests/glycine-ds-test/summary.txt
tests/glycine-ds-test/deformed/Gly-streched1.fchk
tests/glycine-ds-test/deformed/Gly-streched1.xyz
tests/glycine-ds-test/deformed/Gly-streched10.fchk
tests/glycine-ds-test/deformed/Gly-streched10.xyz
tests/glycine-ds-test/deformed/Gly-streched2.fchk
tests/glycine-ds-test/deformed/Gly-streched2.xyz
tests/glycine-ds-test/deformed/Gly-streched3.fchk
tests/glycine-ds-test/deformed/Gly-streched3.xyz
tests/glycine-ds-test/deformed/Gly-streched4.fchk
tests/glycine-ds-test/deformed/Gly-streched4.xyz
tests/glycine-ds-test/deformed/Gly-streched5.fchk
tests/glycine-ds-test/deformed/Gly-streched5.xyz
tests/glycine-ds-test/deformed/Gly-streched6.fchk
tests/glycine-ds-test/deformed/Gly-streched6.xyz
tests/glycine-ds-test/deformed/Gly-streched7.fchk
tests/glycine-ds-test/deformed/Gly-streched7.xyz
tests/glycine-ds-test/deformed/Gly-streched8.fchk
tests/glycine-ds-test/deformed/Gly-streched8.xyz
tests/glycine-ds-test/deformed/Gly-streched9.fchk
tests/glycine-ds-test/deformed/Gly-streched9.xyz
tests/local-ref-test/Gly-opt08.fchk
tests/local-ref-test/local-ref-gly-E_RICs.txt
tests/local-ref-test/local-ref-gly-Error.txt
tests/local-ref-test/local-ref-gly-delta_q.txt
tests/local-ref-test/local-ref-gly-summary.txt