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EAM_LIB
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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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regtest-1-1
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FIST: add silicon EIP Stillinger-Weber and Tersoff models (#5095)
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2026-04-25 15:11:05 +02:00 |
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regtest-1-2
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Reftraj: parse extxyz for cell and deprecate EVAL_ENERGY_FORCES/EVAL_FORCES (#5401)
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2026-06-22 14:07:26 +02:00 |
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regtest-1-3
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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regtest-1-4
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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regtest-2
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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regtest-3
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Add conservative AUTO default for cell canonicalization (#5318)
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2026-05-30 20:11:58 +02:00 |
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regtest-4
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Remove unnecessary CG optimizer input section
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2026-01-05 18:02:27 +01:00 |
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regtest-5
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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regtest-5-vib
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Dimer: add control of initialization method and implement read from molden (#5312)
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2026-05-29 14:40:08 +02:00 |
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regtest-6
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Honor element KIND masses for PDB atoms (#5246)
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2026-05-19 02:10:11 +02:00 |
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regtest-7-1
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Add conservative AUTO default for cell canonicalization (#5318)
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2026-05-30 20:11:58 +02:00 |
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regtest-7-2
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Add conservative AUTO default for cell canonicalization (#5318)
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2026-05-30 20:11:58 +02:00 |
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regtest-8
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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regtest-9
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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regtest-10
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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regtest-11
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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regtest-12
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Motion: Remove &CELL_OPT/TYPE keyword (#5257)
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2026-05-21 17:31:40 +02:00 |
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regtest-13
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Add conservative AUTO default for cell canonicalization (#5318)
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2026-05-30 20:11:58 +02:00 |
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regtest-14
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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regtest-15
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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regtest-16
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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regtest-ace
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add ace support
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2025-05-06 08:32:16 +02:00 |
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regtest-allegro
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force_fields: Unify and upgrade NequIP and Allegro interfaces (#4898)
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2026-03-03 16:41:12 +01:00 |
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regtest-deepmd
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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regtest-excl-G
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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regtest-excl-R
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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regtest-field
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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regtest-gauss
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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regtest-mace
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Add MACE support interface (#5580)
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2026-07-20 23:42:41 +02:00 |
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regtest-nequip
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force_fields: Unify and upgrade NequIP and Allegro interfaces (#4898)
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2026-03-03 16:41:12 +01:00 |
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regtest-opt
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Motion: Remove &CELL_OPT/TYPE keyword (#5257)
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2026-05-21 17:31:40 +02:00 |
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regtest-plumed2
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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regtest-pol
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Add conservative AUTO default for cell canonicalization (#5318)
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2026-05-30 20:11:58 +02:00 |
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regtest-quip
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Tests: Convert TEST_TYPES to matchers.py
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2025-03-01 19:07:38 +01:00 |
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regtest-spgr
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Switch to Fist tests per mkrack's suggestion
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2026-04-25 09:39:16 +02:00 |
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regtest-water
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Improve documentation for H2O force fields
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2025-09-08 11:51:25 +02:00 |
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sample_cp2k
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* Optionally read CP2K COORD section from an external file
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2011-01-17 16:50:30 +00:00 |
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sample_crd
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Fist: Fix segfault for systems without dihedrals
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2024-02-24 00:03:43 +01:00 |
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sample_pdb
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new regtests for reaction path colvar
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2010-01-25 17:24:51 +00:00 |
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sample_pot
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Remove/Rename/Tweak spurious input files
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2023-12-18 22:41:19 +01:00 |
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sample_psf
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Forcefield: Add table potential type TABPOT
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2022-10-07 18:11:36 +02:00 |
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sample_top
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Fist: Fix segfault for systems without dihedrals
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2024-02-24 00:03:43 +01:00 |
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sample_xyz
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FIST: add silicon EIP Stillinger-Weber and Tersoff models (#5095)
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2026-04-25 15:11:05 +02:00 |
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aala.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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al2o3.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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al2o3_rhombo.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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argon.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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argon_npt.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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butane.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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C11H24.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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deca_ala.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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ethene.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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glyala_wat.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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H2O-32_ewald.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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H2O-32_NPT.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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H2O-32_PME.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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H2O-32_SPME.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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pot_input.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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water.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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water3.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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water512.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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water8192.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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water_1.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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water_2.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
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water_IPBV.inp
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Format all input files
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2023-12-18 22:41:19 +01:00 |
