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Ar2_chain_gfn1_x_kp_debug.inp
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Improve DFTB/xTB stress handling, k-point reductions, and UKS coverage (#5144)
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2026-05-07 23:01:43 +02:00 |
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Ar2_chain_gfn1_y_kp_debug.inp
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Improve DFTB/xTB stress handling, k-point reductions, and UKS coverage (#5144)
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2026-05-07 23:01:43 +02:00 |
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Ar_fcc_gfn1_kp_debug.inp
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Fix TB gradients, virials, and k-point symmetry
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2026-05-06 00:47:46 +02:00 |
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Ar_fcc_gfn1_kp_spglib_backend_debug.inp
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Improve DFTB/xTB stress handling, k-point reductions, and UKS coverage (#5144)
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2026-05-07 23:01:43 +02:00 |
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Ar_layer_gfn1_yz_kp_debug.inp
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Improve DFTB/xTB stress handling, k-point reductions, and UKS coverage (#5144)
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2026-05-07 23:01:43 +02:00 |
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CH2O_gfn1_force.inp
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Fix TB gradients, virials, and k-point symmetry
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2026-05-06 00:47:46 +02:00 |
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CH2O_gfn1_stress.inp
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Expand TB force/stress coverage and improve GFN2/tblite k-point stress of remaining pathological cases (#5155)
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2026-05-08 21:05:08 +02:00 |
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CH2O_gfn1_uks_force.inp
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"Make it nice": GFN2-xTB (#5162)
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2026-05-10 01:34:44 +02:00 |
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COBe_gfn1_fd_force.inp
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Fix TB gradients, virials, and k-point symmetry
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2026-05-06 00:47:46 +02:00 |
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H2O_gfn1_yz_kp_debug.inp
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Fix TBLITE forces and stress for periodic k-point calculations (#5582)
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2026-07-14 13:37:50 +02:00 |
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hbn_gfn1_hex_kp_debug.inp
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Fix TBLITE forces and stress for periodic k-point calculations (#5582)
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2026-07-14 13:37:50 +02:00 |
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O2_gfn1_uks_force.inp
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"Make it nice": GFN2-xTB (#5162)
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2026-05-10 01:34:44 +02:00 |
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Si_gfn1_fd_force.inp
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Fix TB gradients, virials, and k-point symmetry
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2026-05-06 00:47:46 +02:00 |
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Si_gfn1_fd_stress.inp
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Fix TB gradients, virials, and k-point symmetry
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2026-05-06 00:47:46 +02:00 |
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Si_gfn1_kp_stress.inp
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Improve tblite GFN k-point stress handling (#5153)
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2026-05-08 02:53:09 +02:00 |
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TEST_FILES.toml
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Fix TBLITE forces and stress for periodic k-point calculations (#5582)
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2026-07-14 13:37:50 +02:00 |
