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Commits
: Listings
Analyzed
12 months
ago. based on code collected
12 months
ago.
Dec 19, 2023 — Jan 18, 2024
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Update regtests (#3226)
Jürg Hutter
as Juerg Hutter
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12 months ago
Apply default indentation
Matthias Krack
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12 months ago
Revise file extensions, use template as test input
Matthias Krack
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12 months ago
Clarify RI-HFXk input
abussy
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12 months ago
Bug fix screening in hfx_derivatives (#3221)
Jürg Hutter
as Juerg Hutter
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12 months ago
Indent @-directives and set them upercase
Matthias Krack
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12 months ago
Update arch files for SIRIUS 7.5.2
Matthias Krack
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12 months ago
Add test inputs for common 3-site water models
Matthias Krack
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12 months ago
Introduce @FFTYPE directive
Matthias Krack
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12 months ago
Rename folder data/Fist to data/forcefield_section
Matthias Krack
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12 months ago
Update OpenMPI (#3216)
Frederick Stein
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12 months ago
PWDFT: Print the band gap and total energy
Taillefumier Mathieu
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12 months ago
Manual: Migrate howto:langevin_regions from wiki (Orig. Author: Lianheng Tong)
Ole Schütt
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12 months ago
Manual: Add more links to placeholder pages
Ole Schütt
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12 months ago
Manual: Migrate howto:resp from wiki (Orig. Author: Dorothea Golze)
Ole Schütt
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12 months ago
Manual: Migrate howto:geometry_optimisation from wiki (Orig. Author: Lianheng Tong)
Ole Schütt
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12 months ago
Manual: Migrate howto:xas_tdp from wiki (Orig. Author: Augustin Bussy)
Ole Schütt
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12 months ago
precommit: Bump jinja2 from 3.1.2 to 3.1.3
dependabot[bot]
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12 months ago
Manual: Add DeePMD-kit documentation
Futaki Haduki
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12 months ago
Highlight section and keyword names with hyphens too
Matthias Krack
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12 months ago
TDDFT+SOC: Fix oscillator strength within length and velocity representation
Jan-Robert Vogt
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12 months ago
Manual: Prepare for new GW / BSE page
Ole Schütt
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12 months ago
Docker: Disable DeePMD for ARM64 test
Ole Schütt
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12 months ago
Docker: Use Python virtual env for ASE test
Ole Schütt
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12 months ago
Slight refactoring of deepmd_wrapper.F
Ole Schütt
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12 months ago
External potential: Do not re-parse potential function at each grid-point
Sergey Chulkov
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12 months ago
Enable compilation without deepmd (unused arguments)
abussy
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12 months ago
Bug fix for parallel runs: state following with ADDED_MOS (#3199)
Jürg Hutter
as Juerg Hutter
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12 months ago
Add support for DeePMD
Futaki Haduki
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12 months ago
Increase development version after 2024.1 release
Ole Schütt
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12 months ago
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