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chore: improve the docs of the calculation of fit gradients Backends #246: Commit 2d353eb pushed by HanatoK
October 17, 2024 22:08 14m 32s optimize_fit_gradients
optimize_fit_gradients
October 17, 2024 22:08 14m 32s
Prepare for the change of the NAMD reduction interface Backends #245: Commit c09e6ff pushed by HanatoK
October 17, 2024 14:27 14m 52s fix_namd_reduction
fix_namd_reduction
October 17, 2024 14:27 14m 52s
Use the same trick for __restrict as LAMMPS Backends #244: Commit 3de535c pushed by HanatoK
October 16, 2024 18:54 15m 5s optimize_fit_gradients
optimize_fit_gradients
October 16, 2024 18:54 15m 5s
Add Intel oneAPI CI job Backends #243: Commit 65631d7 pushed by HanatoK
October 16, 2024 18:54 14m 55s master
master
October 16, 2024 18:54 14m 55s
Use the same trick for __restrict as LAMMPS Backends #242: Commit 643ed9e pushed by HanatoK
October 16, 2024 15:08 10m 17s optimize_fit_gradients
optimize_fit_gradients
October 16, 2024 15:08 10m 17s
refactor: use __restrict instead of __restrict__ Backends #241: Commit 2da467b pushed by HanatoK
October 16, 2024 14:09 10m 27s optimize_fit_gradients
optimize_fit_gradients
October 16, 2024 14:09 10m 27s
Fix merge error Backends #240: Commit 352d7ca pushed by HanatoK
October 16, 2024 14:09 11m 0s master
master
October 16, 2024 14:09 11m 0s
Clarify comments in OPES Backends #239: Commit b18bb6e pushed by jhenin
October 16, 2024 08:04 10m 13s opes
opes
October 16, 2024 08:04 10m 13s
style: change the error message in multithreading OPES Backends #238: Commit 8bf959a pushed by HanatoK
October 15, 2024 21:50 10m 27s opes
opes
October 15, 2024 21:50 10m 27s
refactor: use __restrict instead of __restrict__ Backends #237: Commit 09def4b pushed by HanatoK
October 15, 2024 21:15 14m 14s optimize_fit_gradients
optimize_fit_gradients
October 15, 2024 21:15 14m 14s
refactor: revert cvm::atom_group::do_feature_side_effects Backends #236: Commit 27a1b2e pushed by HanatoK
October 15, 2024 21:15 18m 20s master
master
October 15, 2024 21:15 18m 20s
refactor: use __restrict instead of __restrict__ Backends #235: Commit d7e97f3 pushed by HanatoK
October 14, 2024 19:09 13m 30s optimize_fit_gradients
optimize_fit_gradients
October 14, 2024 19:09 13m 30s
Workaround for the MSVC compiler Backends #234: Commit 9331ab0 pushed by HanatoK
October 14, 2024 19:01 13m 32s optimize_fit_gradients
optimize_fit_gradients
October 14, 2024 19:01 13m 32s
Only call calc_fit_gradients when atom groups have explicit gradients Backends #233: Commit 5093578 pushed by HanatoK
October 14, 2024 18:51 14m 40s optimize_fit_gradients
optimize_fit_gradients
October 14, 2024 18:51 14m 40s
Determine dl, dq or ds by compile-time template options Backends #232: Commit 266d173 pushed by HanatoK
October 14, 2024 18:39 23m 15s optimize_fit_gradients
optimize_fit_gradients
October 14, 2024 18:39 23m 15s
refactor: revert cvm::atom_group::do_feature_side_effects Backends #231: Commit 748cb51 pushed by giacomofiorin
October 11, 2024 22:36 12m 42s fix-87
fix-87
October 11, 2024 22:36 12m 42s
refactor: revert cvm::atom_group::do_feature_side_effects Backends #230: Commit ed16865 pushed by HanatoK
October 11, 2024 22:00 12m 35s fix-87
fix-87
October 11, 2024 22:00 12m 35s
Update version strings Backends #229: Commit c099c17 pushed by HanatoK
October 11, 2024 21:22 26m 54s master
master
October 11, 2024 21:22 26m 54s
test: update the test data after #724 Backends #228: Commit 68388ad pushed by HanatoK
October 11, 2024 21:21 16m 10s fix-87
fix-87
October 11, 2024 21:21 16m 10s
fix: fix the bug introduced in #541 Backends #227: Commit 2be53ba pushed by giacomofiorin
October 11, 2024 03:33 22m 48s fix-87
fix-87
October 11, 2024 03:33 22m 48s
Optimize the fit-gradient calculation by saving the unrotated frame Backends #226: Commit 75dd2cf pushed by HanatoK
October 8, 2024 14:15 22m 55s optimize_fit_gradients
optimize_fit_gradients
October 8, 2024 14:15 22m 55s
fix: fix the bug introduced in #541 Backends #225: Commit 6d35b4a pushed by HanatoK
October 6, 2024 22:42 16m 15s fix-87
fix-87
October 6, 2024 22:42 16m 15s
docs: further elaborate the limitations and the restarting Backends #224: Commit 9c70367 pushed by giacomofiorin
October 4, 2024 02:44 19m 7s opes
opes
October 4, 2024 02:44 19m 7s
test: compare the results from Colvars with those of pytorch Backends #223: Commit b047951 pushed by giacomofiorin
October 4, 2024 01:36 19m 32s fix-87
fix-87
October 4, 2024 01:36 19m 32s
docs: further elaborate the limitations and the restarting Backends #222: Commit 7c13e6e pushed by HanatoK
October 3, 2024 02:53 11m 8s opes
opes
October 3, 2024 02:53 11m 8s