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Allegro
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enable allegro/nequip to work with float32 and float64
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2023-05-25 10:57:29 +02:00 |
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DeePMD
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Add support for DeePMD
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2024-01-04 16:31:37 +01:00 |
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DFTB
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additional DFTB-scc parametrizations for oxygen and hydrogen, see J. Chem. Phys. 141, 22D528 (2014), and references therein
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2018-12-29 15:30:46 +01:00 |
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forcefield_section
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Apply default indentation
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2024-01-16 22:55:16 +01:00 |
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NequIP
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enable allegro/nequip to work with float32 and float64
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2023-05-25 10:57:29 +02:00 |
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NNP/bulkH2O-jcp2020-cnnp
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precommit: Wrap Markdown lines after 100 characters
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2023-11-14 12:47:36 +01:00 |
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xc_section
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example CAM-B3LYP XC section (#2687)
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2023-03-16 15:51:23 +01:00 |
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AcPP1_POTENTIALS
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data: reformat some basissets/pseudos with the new linter
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2021-06-17 15:57:56 +02:00 |
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ALL_BASIS_SETS
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fixed basis: ANO-DZ for Si (BASIS_SET), and DZVP-GTH-BLYP for Li (ALL_BASIS_SETS)
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2016-11-10 15:34:43 +00:00 |
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ALL_POTENTIALS
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data/ALL_POTENTIALS: fix missing 0 for number of local parts for Ca..I
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2021-03-23 10:39:12 +01:00 |
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BASIS_ADMM
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Move simulation parameters into separate data directory
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2014-10-02 15:18:16 +00:00 |
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BASIS_ADMM_ae
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TDDFPT forces for mixed GAPW/GPW (#3110)
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2023-11-14 17:22:20 +01:00 |
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BASIS_ADMM_MOLOPT
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Auxiliary Basis Sets Optimised from Molecular Calculations (Sanliang Ling & Ben Slater)
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2015-03-02 08:20:29 +00:00 |
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BASIS_ADMM_UZH
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K ADMM basis (#2367)
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2022-10-21 15:20:12 +02:00 |
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BASIS_ccGRB_UZH
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PP and Basis Sets (#1551)
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2021-06-07 11:52:12 +02:00 |
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BASIS_def2_QZVP_RI_ALL
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def2-QZVP basis for performing GW100 test
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2017-06-27 11:58:54 +00:00 |
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BASIS_LRIGPW_AUXMOLOPT
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LRIGPW: auxiliary basis sets
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2016-12-19 14:16:57 +00:00 |
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BASIS_MINBAS
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Some small updates and fixes (#2683)
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2023-03-14 17:42:11 +01:00 |
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BASIS_MINIX
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Remove tabs and trailing spaces
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2021-03-11 20:06:46 +01:00 |
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BASIS_MOLOPT
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Fix typo
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2020-03-12 16:48:53 +01:00 |
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BASIS_MOLOPT_AcPP1
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data: reformat some basissets/pseudos with the new linter
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2021-06-17 15:57:56 +02:00 |
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BASIS_MOLOPT_LnPP1
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PP and MOLOPT basis sets for Lanthanides: Jun-Bo Lu et al. J. Chem. Theory Comput. 2019, 15, 11, 5987-5997 (#665)
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2019-12-04 13:58:04 +01:00 |
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BASIS_MOLOPT_LnPP2
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Another update of BASIS_MOLOPT_LnPP2 (#3102)
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2023-11-10 07:56:23 +01:00 |
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BASIS_MOLOPT_UCL
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BASIS_MOLOPT_UCL: add aliases with valence-electron count
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2018-03-16 16:26:12 +00:00 |
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BASIS_MOLOPT_UZH
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Ge-At MOLOPT UZH basis sets update (#3266)
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2024-02-12 13:03:24 +01:00 |
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BASIS_PERIODIC_GW
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new file "BASIS_PERIODIC_GW" for Gaussian basis sets optimized for periodic GW calculations (#3052)
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2023-10-19 11:19:47 +02:00 |
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BASIS_pob
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data: add pob-rev2 basis sets and ECP (#2315)
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2022-10-05 17:40:43 +02:00 |
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BASIS_RI_cc-TZ
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Data: Add cc basis sets
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2019-11-07 12:42:51 +01:00 |
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BASIS_SET
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Response properties and Harris functionals (#706)
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2020-01-06 21:34:36 +01:00 |
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BASIS_ZIJLSTRA
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Update DOI resolver
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2020-02-10 10:27:05 +01:00 |
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dftd3.dat
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Move simulation parameters into separate data directory
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2014-10-02 15:18:16 +00:00 |
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ECP_POTENTIALS
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Atom code: read and process UPF files (norm-conserving, local and
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2016-02-16 10:31:33 +00:00 |
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ECP_POTENTIALS_pob-TZVP-rev2
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Enabling calculations with ECPs (libgrpp library)
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2023-12-11 14:21:29 +01:00 |
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EMSL_BASIS_SETS
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Further changes for NewtonX interface
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2022-12-09 11:41:43 +01:00 |
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GTH_BASIS_SETS
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Add alias names with the information about the valid valence electron number
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2016-08-13 07:36:49 +00:00 |
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GTH_POTENTIALS
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Sync the CP2K GTH PP database file with the cp2k-data repository
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2023-06-26 16:05:19 +02:00 |
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GTH_SOC_POTENTIALS
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Read SOC parameters for GTH PP database file
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2023-07-03 09:20:33 +02:00 |
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HF_POTENTIALS
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Assign default pseudo-potential for each element
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2015-04-09 08:58:40 +00:00 |
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HFX_BASIS
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Move simulation parameters into separate data directory
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2014-10-02 15:18:16 +00:00 |
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LnPP1_POTENTIALS
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Ln PP file bug fix (#1002)
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2020-07-24 11:44:20 +02:00 |
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LnPP2_POTENTIALS
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New set of PP and basis sets for Lanthanides (#2472)
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2022-12-22 16:59:22 +01:00 |
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MM_POTENTIAL
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Move simulation parameters into separate data directory
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2014-10-02 15:18:16 +00:00 |
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NLCC_POTENTIALS
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NLCC Documentation and Data (Tiziano Mueller)
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2016-05-31 11:59:15 +00:00 |
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nm12_parameters.xml
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Move DFTB parameters into data/DFTB
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2014-10-15 14:59:34 +00:00 |
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POTENTIAL
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Update POTENTIAL file with the changes in GTH_POTENTIALS
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2023-06-26 16:05:19 +02:00 |
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POTENTIAL_UZH
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GAPW: towards response and TDDFT forces (#2345)
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2022-10-13 17:06:19 +02:00 |
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README.md
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Conventions: Ignore README.md in data directory
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2020-11-13 13:43:35 +01:00 |
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rVV10_kernel_table.dat
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Move simulation parameters into separate data directory
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2014-10-02 15:18:16 +00:00 |
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t_c_g.dat
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Move simulation parameters into separate data directory
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2014-10-02 15:18:16 +00:00 |
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t_sh_p_s_c.dat
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Move simulation parameters into separate data directory
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2014-10-02 15:18:16 +00:00 |
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vdW_kernel_table.dat
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Move simulation parameters into separate data directory
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2014-10-02 15:18:16 +00:00 |
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xTB_parameters
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CP2K code conventions
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2019-03-19 09:15:06 +01:00 |
