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relax (molecular dynamics analysis)
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Commits
: Listings
Analyzed
about 1 year
ago. based on code collected
about 1 year
ago.
Jan 16, 2023 — Jan 16, 2024
Showing page 16 of 862
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Added the relaxation dispersion software support to the intro interfacing section.
Edward d'Auvergne
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over 7 years ago
Added some hyperlinks to the external programs listed in the intro chapter of the user manual.
Edward d'Auvergne
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over 7 years ago
Spacing fix for the git repository version info for the relax user manual title page.
Edward d'Auvergne
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over 7 years ago
Converted a large number of Gna! links to point to the equivalent Web Archive URL.
Edward d'Auvergne
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over 7 years ago
Updated all of the relax deployment scripts for the Gna! shutdown.
Edward d'Auvergne
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over 7 years ago
Updated all of the minfx project links from Gna! to the SourceForge site.
Edward d'Auvergne
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over 7 years ago
Renamed the LGPLv3 file in the extern.sobol package to COPYING.LESSER.
Edward d'Auvergne
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over 7 years ago
Added FSF recommended LGPLv3 licence notices to the top of all of the extern.sobol files.
Edward d'Auvergne
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over 7 years ago
Added the text of the LGPLv3 licence to the extern.sobol package.
Edward d'Auvergne
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over 7 years ago
Support for catching segfaults and other errors from Modelfree4.
Edward d'Auvergne
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over 7 years ago
Redesign of the create_spin() function of the pipe_control.mol_res_spin module.
Edward d'Auvergne
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over 7 years ago
Fix for the FSF copyright notice compliance checking script for lib/plotting/grace.py.
Edward d'Auvergne
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over 7 years ago
The interatomic_loop() function now uses the spin hash fast lookup table rather than spin IDs.
Edward d'Auvergne
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over 7 years ago
Printout fix for the check_read_results_1_3() method of the Mf system tests.
Edward d'Auvergne
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over 7 years ago
Fix for the data store _back_compat_hook() method when creating interatomic data containers.
Edward d'Auvergne
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over 7 years ago
Bug fix for the N_state_model.test_CaM_IQ_tensor_fit system test.
Edward d'Auvergne
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over 7 years ago
Changed the spin ID printout for the rdc.read user function to be the unique ID rather than file ID.
Edward d'Auvergne
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over 7 years ago
Fixes for the copying of spin or interatomic data containers.
Edward d'Auvergne
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over 7 years ago
Huge speed up of the interatomic data container handling.
Edward d'Auvergne
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over 7 years ago
Data container hash cross-reference recreation.
Edward d'Auvergne
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over 7 years ago
Improved the formatting of the interatomic data container list to help with debugging.
Edward d'Auvergne
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over 7 years ago
Conversion of all return_spin() calls with interatom spin IDs to use the spin_hash argument instead.
Edward d'Auvergne
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over 7 years ago
Support for a spin hash fast lookup table for the molecule, residue and spin data structures.
Edward d'Auvergne
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over 7 years ago
Converted all pipe_control.mol_res_spin.return_spin() function calls to use keyword arguments.
Edward d'Auvergne
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over 7 years ago
Creation of the pipe_control.interatomic.hash_update() function.
Edward d'Auvergne
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over 7 years ago
Speed up for the pipe_control.interatomic.define() function.
Edward d'Auvergne
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over 7 years ago
The InteratomContainer._hash value is now stored in the spin containers it refers to.
Edward d'Auvergne
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over 7 years ago
Bmrb system test fixes for the new SpinContainer private hash data structures.
Edward d'Auvergne
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over 7 years ago
The interatomic data containers now store the SpinContainer hashes.
Edward d'Auvergne
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over 7 years ago
Unique and temporary hash support in the interatomic data containers.
Edward d'Auvergne
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over 7 years ago
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