├── .bumpversion.cfg ├── .gitignore ├── AUTHORS ├── COPYING ├── MANIFEST.in ├── README.rst ├── c-src ├── cubecutperiodic.c └── espfilter.c ├── docs ├── Makefile ├── make.bat ├── rtfd_requirements.txt └── source │ ├── api.rst │ ├── api │ ├── espresso.rst │ ├── nebespresso.rst │ ├── siteconfig.rst │ ├── utils.rst │ └── vibespresso.rst │ ├── conf.py │ ├── ethane.png │ ├── index.rst │ ├── install.rst │ ├── nebespresso.rst │ └── rotation-barrier.png ├── espresso ├── __init__.py ├── atomic_configs.py ├── espresso.py ├── nebespresso.py ├── siteconfig.py ├── utils.py ├── vibespresso.py └── worldstub.py ├── requirements.txt ├── scripts └── pwlog2traj ├── setup.py ├── site-files ├── espsite.py.example.PBSfifompich2 ├── espsite.py.example.PBSstdinopenmpi ├── espsite.py.example.SLURMsherlock ├── espsite.py.example.abel ├── espsite.py.example.suncatfifo └── espsite.py.example.suncatstdin └── tests ├── test_nebespresso.py ├── test_relaxation.py ├── test_scf_single_point.py ├── test_siteconfig.py └── test_vibrations.py /.bumpversion.cfg: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/.bumpversion.cfg -------------------------------------------------------------------------------- /.gitignore: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/.gitignore -------------------------------------------------------------------------------- /AUTHORS: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/AUTHORS -------------------------------------------------------------------------------- /COPYING: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/COPYING -------------------------------------------------------------------------------- /MANIFEST.in: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/MANIFEST.in -------------------------------------------------------------------------------- /README.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/README.rst -------------------------------------------------------------------------------- /c-src/cubecutperiodic.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/c-src/cubecutperiodic.c -------------------------------------------------------------------------------- /c-src/espfilter.c: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/c-src/espfilter.c -------------------------------------------------------------------------------- /docs/Makefile: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/docs/Makefile -------------------------------------------------------------------------------- /docs/make.bat: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/docs/make.bat -------------------------------------------------------------------------------- /docs/rtfd_requirements.txt: -------------------------------------------------------------------------------- 1 | ase 2 | numpy 3 | sphinx_bootstrap_theme 4 | -------------------------------------------------------------------------------- /docs/source/api.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/docs/source/api.rst -------------------------------------------------------------------------------- /docs/source/api/espresso.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/docs/source/api/espresso.rst -------------------------------------------------------------------------------- /docs/source/api/nebespresso.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/docs/source/api/nebespresso.rst -------------------------------------------------------------------------------- /docs/source/api/siteconfig.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/docs/source/api/siteconfig.rst -------------------------------------------------------------------------------- /docs/source/api/utils.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/docs/source/api/utils.rst -------------------------------------------------------------------------------- /docs/source/api/vibespresso.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/docs/source/api/vibespresso.rst -------------------------------------------------------------------------------- /docs/source/conf.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/docs/source/conf.py -------------------------------------------------------------------------------- /docs/source/ethane.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/docs/source/ethane.png -------------------------------------------------------------------------------- /docs/source/index.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/docs/source/index.rst -------------------------------------------------------------------------------- /docs/source/install.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/docs/source/install.rst -------------------------------------------------------------------------------- /docs/source/nebespresso.rst: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/docs/source/nebespresso.rst -------------------------------------------------------------------------------- /docs/source/rotation-barrier.png: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/docs/source/rotation-barrier.png -------------------------------------------------------------------------------- /espresso/__init__.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/espresso/__init__.py -------------------------------------------------------------------------------- /espresso/atomic_configs.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/espresso/atomic_configs.py -------------------------------------------------------------------------------- /espresso/espresso.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/espresso/espresso.py -------------------------------------------------------------------------------- /espresso/nebespresso.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/espresso/nebespresso.py -------------------------------------------------------------------------------- /espresso/siteconfig.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/espresso/siteconfig.py -------------------------------------------------------------------------------- /espresso/utils.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/espresso/utils.py -------------------------------------------------------------------------------- /espresso/vibespresso.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/espresso/vibespresso.py -------------------------------------------------------------------------------- /espresso/worldstub.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/espresso/worldstub.py -------------------------------------------------------------------------------- /requirements.txt: -------------------------------------------------------------------------------- 1 | ase 2 | numpy 3 | pexpect 4 | future 5 | path.py 6 | python-hostlist 7 | -------------------------------------------------------------------------------- /scripts/pwlog2traj: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/scripts/pwlog2traj -------------------------------------------------------------------------------- /setup.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/setup.py -------------------------------------------------------------------------------- /site-files/espsite.py.example.PBSfifompich2: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/site-files/espsite.py.example.PBSfifompich2 -------------------------------------------------------------------------------- /site-files/espsite.py.example.PBSstdinopenmpi: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/site-files/espsite.py.example.PBSstdinopenmpi -------------------------------------------------------------------------------- /site-files/espsite.py.example.SLURMsherlock: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/site-files/espsite.py.example.SLURMsherlock -------------------------------------------------------------------------------- /site-files/espsite.py.example.abel: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/site-files/espsite.py.example.abel -------------------------------------------------------------------------------- /site-files/espsite.py.example.suncatfifo: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/site-files/espsite.py.example.suncatfifo -------------------------------------------------------------------------------- /site-files/espsite.py.example.suncatstdin: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/site-files/espsite.py.example.suncatstdin -------------------------------------------------------------------------------- /tests/test_nebespresso.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/tests/test_nebespresso.py -------------------------------------------------------------------------------- /tests/test_relaxation.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/tests/test_relaxation.py -------------------------------------------------------------------------------- /tests/test_scf_single_point.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/tests/test_scf_single_point.py -------------------------------------------------------------------------------- /tests/test_siteconfig.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/tests/test_siteconfig.py -------------------------------------------------------------------------------- /tests/test_vibrations.py: -------------------------------------------------------------------------------- https://raw.githubusercontent.com/lmmentel/ase-espresso/HEAD/tests/test_vibrations.py --------------------------------------------------------------------------------