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phonopy/test/interface
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Atsushi Togo a373e8e389 Parse positions from vasprun.xml and use those for checking agreement with displacements 2024-10-08 20:30:41 +09:00
..
BaGa2-wien2k.yaml Move tests from test/phonopy/* test/ 2018-07-31 09:37:00 +09:00
BaGa2.struct Refactoring using formatter 2021-10-17 08:11:06 +09:00
NaCl-abacus-mag-noncolin.stru add missing files 2024-07-25 13:48:01 +08:00
NaCl-abacus-mag-noncolin.yaml add missing files 2024-07-25 13:48:01 +08:00
NaCl-abacus-mag.stru Fix: add mag test for abacus interface 2023-10-20 10:37:06 +08:00
NaCl-abacus-mag.yaml Fix: add mag test for abacus interface 2023-10-20 10:37:06 +08:00
NaCl-abacus.out [pre-commit.ci] auto fixes from pre-commit.com hooks 2023-12-28 00:45:20 +00:00
NaCl-abacus.stru [pre-commit.ci] auto fixes from pre-commit.com hooks 2022-07-18 08:51:00 +00:00
NaCl-abinit-pwscf.yaml rename test file 2022-07-18 20:36:52 +08:00
NaCl-abinit.in Move tests from test/phonopy/* test/ 2018-07-31 09:37:00 +09:00
NaCl-castep.cell Refactoring using formatter 2021-10-17 08:11:06 +09:00
NaCl-castep.yaml Spin polarization support and test for CASTEP interface added 2020-06-25 17:48:29 +03:00
NaCl-pwscf-Xn.in Prefer symbols to numbers when creating PhonopyAtoms 2024-08-25 17:11:02 +09:00
NaCl-pwscf-angstrom.in QE | add tests for angstrom and bohr units 2024-08-02 09:42:05 +02:00
NaCl-pwscf-bohr.in [pre-commit.ci] auto fixes from pre-commit.com hooks 2024-08-02 07:43:11 +00:00
NaCl-pwscf.in Move tests from test/phonopy/* test/ 2018-07-31 09:37:00 +09:00
NaCl-vasp.yaml Move tests from test/phonopy/* test/ 2018-07-31 09:37:00 +09:00
Si-CP2K.inp test/interface: add test for parsing CP2K input 2019-10-10 11:10:22 +02:00
Si-CP2K.yaml test/interface: add test for parsing CP2K input 2019-10-10 11:10:22 +02:00
Si-CRYSTAL.o Refactoring using formatter 2021-10-17 08:11:06 +09:00
Si-CRYSTAL.yaml Move tests from test/phonopy/* test/ 2018-07-31 09:37:00 +09:00
Si-TURBOMOLE-control Improve TURBOMOLE interface to accept coordinates embedded in the control file. 2019-03-26 09:53:23 +02:00
Si-TURBOMOLE.yaml TURBOMOLE interface, including example, test, and documentation. 2019-03-25 00:11:03 +02:00
Si-pwmat.config add test file for pwmat interface 2024-03-25 10:48:12 +08:00
Si-pwmat.yaml Update Si-pwmat.yaml 2024-05-11 18:23:44 +08:00
XDATCAR-NaCl Add tests for write_XDATCAR and read_XDATCAR 2022-10-25 18:41:02 +09:00
lammps_forces_Ti.0 Wrote LAMMPS force parser and command line interface 2023-05-10 16:06:14 +09:00
lammps_structure_H Add LammpsStructureDumper 2023-05-06 13:03:59 +09:00
lammps_structure_Ti Add LammpsStructureDumper 2023-05-06 13:03:59 +09:00
lammps_structure_Ti_id Support another format of LAMMPS structure input 2023-05-13 22:40:45 +09:00
nac.yaml Improve reading and writing of nac params in yaml 2023-04-09 15:08:51 +09:00
phonopy.yaml Move tests from test/phonopy/* test/ 2018-07-31 09:37:00 +09:00
phonopy_symcells_NaCl.yaml Set version 2.19.1 2023-05-17 12:19:14 +09:00
test_CP2K.py [pre-commit.ci] auto fixes from pre-commit.com hooks 2024-01-29 21:19:59 +00:00
test_CRYSTAL.py [pre-commit.ci] auto fixes from pre-commit.com hooks 2024-01-29 21:19:59 +00:00
test_TURBOMOLE.py [pre-commit.ci] auto fixes from pre-commit.com hooks 2024-01-29 21:19:59 +00:00
test_abacus.py remove unnecessary lines 2024-07-25 13:57:25 +08:00
test_abinit.py Prefer symbols to numbers when creating PhonopyAtoms 2024-08-25 17:11:02 +09:00
test_castep.py [pre-commit.ci] auto fixes from pre-commit.com hooks 2024-01-29 21:19:59 +00:00
test_lammps.py few more 2024-08-21 17:04:50 +02:00
test_phonopy_yaml.py Extended symbol handling in PhonopyYaml 2024-08-26 13:40:48 +09:00
test_pwmat.py [pre-commit.ci] auto fixes from pre-commit.com hooks 2024-05-11 11:27:13 +00:00
test_pwscf.py Extended symbol handling in PhonopyYaml 2024-08-26 13:40:48 +09:00
test_pypolymlp.py Improve usability of pypolymlp 2024-06-28 15:31:49 +09:00
test_vasp.py Parse positions from vasprun.xml and use those for checking agreement with displacements 2024-10-08 20:30:41 +09:00
test_wien2k.py [pre-commit.ci] auto fixes from pre-commit.com hooks 2024-01-29 21:19:59 +00:00
vasprun.xml.tar.bz2 Move tests from test/phonopy/* test/ 2018-07-31 09:37:00 +09:00