TRAVIS_PYTHON_VERSION=3.6 TRAVIS_OS_NAME=linux <<<<<< ENV .codecov.yml .gitattributes .github/CONTRIBUTING.md .github/PULL_REQUEST_TEMPLATE.md .gitignore .lgtm.yml .travis.yml CODE_OF_CONDUCT.md LICENSE MANIFEST.in README.md appveyor.yml devtools/README.md devtools/conda-envs/quanformer.yaml devtools/conda-envs/test_env.yaml devtools/conda-recipe/bld.bat devtools/conda-recipe/build.sh devtools/conda-recipe/meta.yaml devtools/scripts/create_conda_env.py devtools/travis-ci/before_install.sh docs/Makefile docs/README.md docs/_static/README.md docs/_templates/README.md docs/api.rst docs/conf.py docs/examples.rst docs/index.rst docs/install.rst docs/make.bat docs/utilities.rst examples/main/AlkEthOH_c1008/1/input.dat examples/main/AlkEthOH_c1008/2/input.dat examples/main/AlkEthOH_c1008/3/input.dat examples/main/AlkEthOH_c312/1/input.dat examples/main/AlkEthOH_c312/2/input.dat examples/main/AlkEthOH_c312/3/input.dat examples/main/numConfs.txt examples/main/simple_use_case.py examples/main/stdout.txt examples/main/two_alkanes-200.sdf examples/main/two_alkanes.sdf examples/main/two_alkanes.smi oe_license.txt.enc quanformer/__init__.py quanformer/_version.py quanformer/basic_plot.py quanformer/confs_to_psi.py quanformer/data/alkyl_groups/README.md quanformer/data/alkyl_groups/alkyl05-220.sdf quanformer/data/alkyl_groups/alkyl05.smi quanformer/data/alkyl_groups/molecules.pdf quanformer/data/alkyl_groups/numConfs.txt quanformer/filter_confs.py quanformer/get_psi_results.py quanformer/initialize_confs.py quanformer/match_minima.py quanformer/match_plot.py quanformer/opt_vs_spe.py quanformer/pipeline.py quanformer/proc_tags.py quanformer/quan2modsem.py quanformer/reader.py quanformer/survey_confs.py quanformer/tests/README.md quanformer/tests/__init__.py quanformer/tests/data_tests/GBI/1/input.dat quanformer/tests/data_tests/GBI/1/output.dat quanformer/tests/data_tests/GBI/1/timer.dat quanformer/tests/data_tests/GBI/2/input.dat quanformer/tests/data_tests/GBI/2/output.dat quanformer/tests/data_tests/GBI/2/timer.dat quanformer/tests/data_tests/GBI/3/input.dat quanformer/tests/data_tests/GBI/3/output.dat quanformer/tests/data_tests/GBI/3/timer.dat quanformer/tests/data_tests/GBI/4/input.dat quanformer/tests/data_tests/GBI/4/output.dat quanformer/tests/data_tests/GBI/4/timer.dat quanformer/tests/data_tests/GBI/5/input.dat quanformer/tests/data_tests/GBI/5/output.dat quanformer/tests/data_tests/GBI/5/timer.dat quanformer/tests/data_tests/carbon-222.sdf quanformer/tests/data_tests/cooh/0/1/GEO_OPT_CONVERGED quanformer/tests/data_tests/cooh/0/1/control quanformer/tests/data_tests/cooh/0/1/coord quanformer/tests/data_tests/cooh/0/1/energy quanformer/tests/data_tests/cooh/0/1/job.last quanformer/tests/data_tests/cooh/0/1/job.start quanformer/tests/data_tests/cooh/15/1/GEO_OPT_CONVERGED quanformer/tests/data_tests/cooh/15/1/control quanformer/tests/data_tests/cooh/15/1/coord quanformer/tests/data_tests/cooh/15/1/energy quanformer/tests/data_tests/cooh/15/1/job.last quanformer/tests/data_tests/cooh/15/1/job.start quanformer/tests/data_tests/cooh/fromVMD.sdf quanformer/tests/data_tests/eight_mols.sdf quanformer/tests/data_tests/freeze.sdf quanformer/tests/data_tests/gbi-200.sdf quanformer/tests/data_tests/gbi_prefilt.sdf quanformer/tests/data_tests/methane.smi quanformer/tests/data_tests/methane/1/input.dat quanformer/tests/data_tests/methane/1/output.dat quanformer/tests/data_tests/methane/1/timer.dat quanformer/tests/data_tests/methane_c2p.sdf quanformer/tests/data_tests/methane_title-1.0.sdf quanformer/tests/data_tests/output_hess.dat quanformer/tests/data_tests/output_opt.dat quanformer/tests/data_tests/output_spe.dat quanformer/tests/data_tests/s1/1/input.dat quanformer/tests/data_tests/s1/1/output.dat quanformer/tests/data_tests/s1/1/timer.dat quanformer/tests/data_tests/steric_clash.smi quanformer/tests/data_tests/survey_confs/divrefine-220.sdf quanformer/tests/data_tests/survey_confs/divrefine-221-opt2.sdf quanformer/tests/data_tests/survey_confs/divrefine-221-spe1.sdf quanformer/tests/data_tests/survey_confs/divrefine-221-spe2.sdf quanformer/tests/data_tests/survey_confs/divrefine-221-spe3.sdf quanformer/tests/data_tests/survey_confs/divrefine-221-spe4.sdf quanformer/tests/data_tests/survey_confs/relene-rmsd.dat quanformer/tests/data_tests/survey_confs/relene.dat quanformer/tests/data_tests/survey_confs/rename_me.png quanformer/tests/data_tests/survey_confs/runcmd quanformer/tests/data_tests/survey_confs/stitch_ene.in quanformer/tests/data_tests/survey_confs/stitch_time.in quanformer/tests/data_tests/survey_confs/stitch_wrongtag.in quanformer/tests/data_tests/survey_confs/timeAvgs.txt quanformer/tests/data_tests/survey_confs/transfer quanformer/tests/data_tests/t1/1/input.dat quanformer/tests/data_tests/t1/1/output.dat quanformer/tests/data_tests/t1/1/timer.dat quanformer/tests/data_tests/timer.dat quanformer/tests/data_tests/two_alkanes.smi quanformer/tests/data_tests/two_alkanes_prefilt.sdf quanformer/tests/helpers/helper.py quanformer/tests/test_basic_plot.py quanformer/tests/test_confs_to_psi.py quanformer/tests/test_filter_confs.py quanformer/tests/test_get_psi_results.py quanformer/tests/test_initialize_confs.py quanformer/tests/test_pipeline.py quanformer/tests/test_proc_tags.py quanformer/tests/test_qcarchive.py quanformer/tests/test_quanformer.py quanformer/tests/test_reader.py quanformer/tests/test_survey_confs.py quanformer/tests/test_utils.py quanformer/utils.py setup.cfg setup.py tools/README.md tools/cat_mols.py tools/mols2pdf.py tools/run_local.sh tools/viewer.ipynb versioneer.py <<<<<< network # path=/home/travis/build/MobleyLab/quanformer/coverage.xml /home/travis/build/MobleyLab/quanformer <<<<<< EOF