GitHub / hsulab/gdpy / commits
Generating Deep Potential with Python
| SHA | Message | Author | Date | Stats |
|---|---|---|---|---|
| 7403078f | merge chore(release): merge dev for v0.1.0 | jxu <a****r@f****m> | about 1 month ago | |
| 9a19867b | docs(installation): clarify CPU setup by platform | jxu <a****r@f****m> | about 1 month ago | |
| d5e1441c | docs(site): refresh landing page | jxu <a****r@f****m> | about 1 month ago | |
| b4a3f5e6 | fix(workflow): preserve exploration runtime compatibility | jxu <a****r@f****m> | about 1 month ago | |
| b7fdd9eb | docs(deepmd): add DPA4 examples | jxu <a****r@f****m> | about 1 month ago | |
| fdd38a1c | feat(deepmd): support DPA4 training | jxu <a****r@f****m> | about 1 month ago | |
| 421a4434 | docs(workflow): shorten active learning step names | jxu <a****r@f****m> | about 1 month ago | |
| 0141ca86 | feat(workflow): order step directories by dependency | jxu <a****r@f****m> | about 1 month ago | |
| 9fc0037b | docs(workflow): add self-contained active learning example | jxu <a****r@f****m> | about 1 month ago | |
| f9aa1bb2 | feat(workflow): centralize repeated state artifacts | jxu <a****r@f****m> | about 1 month ago | |
| b397ccb3 | docs(installation): add CPU-only setup command | jxu <a****r@f****m> | about 1 month ago | |
| 9b327bef | docs(exploration): document umbrella sampling | jxu <a****r@f****m> | about 1 month ago | |
| eac0d941 | feat(exploration): add umbrella sampling | jxu <a****r@f****m> | about 1 month ago | |
| 511cba7f | docs(execution): split scheduler resource guides | jxu <a****r@f****m> | about 1 month ago | |
| ebc29b1b | docs(execution): document concurrent batch tasks | jxu <a****r@f****m> | about 1 month ago | |
| 851978ab | feat(execution): run batch tasks concurrently | jxu <a****r@f****m> | about 1 month ago | |
| 91cdd6fb | docs(workflow): document transactional state | jxu <a****r@f****m> | about 1 month ago | |
| b0a90440 | feat(workflow): add transactional loop state | jxu <a****r@f****m> | about 1 month ago | |
| a769c82c | docs(runtime): add distance restraint windows example | jxu <a****r@f****m> | about 1 month ago | |
| e98f78c6 | feat(runtime): broadcast modifier parameters | jxu <a****r@f****m> | about 1 month ago | |
| 29947fd9 | docs(workflow): document active-learning example | jxu <a****r@f****m> | about 1 month ago | |
| 782813e5 | feat(workflow): add active-learning configuration | jxu <a****r@f****m> | about 1 month ago | |
| 02b67018 | docs(runtime): split configuration guides | jxu <a****r@f****m> | about 1 month ago | |
| 88d3b90d | docs(runtime): document executor parameter broadcasts | jxu <a****r@f****m> | about 1 month ago | |
| c89c56c4 | feat(runtime): support executor parameter broadcasts | jxu <a****r@f****m> | about 1 month ago | |
| 372fc87f | docs(go): clarify example page titles | jxu <a****r@f****m> | about 1 month ago | |
| ee5e185a | docs(guides): refine quick examples index | jxu <a****r@f****m> | about 1 month ago | |
| 229084b1 | docs(workflow): document declarative configuration | jxu <a****r@f****m> | about 1 month ago | |
| 4b448f29 | refactor(workflow): replace session configuration | jxu <a****r@f****m> | about 1 month ago | |
| d3fb07e3 | docs(runtime): document dispatch configuration | jxu <a****r@f****m> | about 1 month ago | |
| 1b7c6841 | refactor(execution): replace runtime options with dispatch | jxu <a****r@f****m> | about 1 month ago | |
| c21c3c3c | docs(guides): add quick examples index | jxu <a****r@f****m> | about 1 month ago | |
| dbbc5548 | docs(exploration): document nested MC convergence | jxu <a****r@f****m> | about 1 month ago | |
| cfbf8bd7 | refactor(exploration): nest MC convergence settings | jxu <a****r@f****m> | about 1 month ago | |
| 3f382c69 | docs(exploration): describe structured optimisation config | jxu <a****r@f****m> | about 1 month ago | |
| 057f8fdc | refactor(exploration): structure global optimisation config | jxu <a****r@f****m> | about 1 month ago | |
| 97cb92be | chore: add commit guidelines | jxu <a****r@f****m> | about 1 month ago | |
| 6a7eca2c | docs(hmc): update flattened stage layout | jxu <a****r@f****m> | about 1 month ago | |
| 80507979 | refactor(hmc): flatten MD stage directories | jxu <a****r@f****m> | about 1 month ago | |
| 553998cc | docs(hmc): restore Cu111 xreac oxidation example | jxu <a****r@f****m> | about 1 month ago | |
| ec77e313 | feat(hmc): use Cu111 xreac oxidation system | jxu <a****r@f****m> | about 1 month ago | |
| 2c99eaa0 | docs(hmc): point oxidation example to MC | jxu <a****r@f****m> | about 1 month ago | |
| d7357beb | examples(hmc): remove Cu111 oxidation workflow | jxu <a****r@f****m> | about 1 month ago | |
| baec88ce | docs(mc): document Cu111 xreac oxidation | jxu <a****r@f****m> | about 1 month ago | |
| 72b3d999 | feat(mc): add Cu111 xreac oxidation example | jxu <a****r@f****m> | about 1 month ago | |
| d521b48f | docs(mc): explain distance filtering restriction | jxu <a****r@f****m> | about 1 month ago | |
| 19d9cf6c | fix(mc): disable distance filtering for ensembles | jxu <a****r@f****m> | about 1 month ago | |
| 89e8402b | fix(hmc): suppress routine diagnostics | jxu <a****r@f****m> | about 1 month ago | |
| 5e5b18f2 | docs(hmc): document mcmoves log | jxu <a****r@f****m> | about 1 month ago | |
| edab5151 | feat(hmc): improve run output | jxu <a****r@f****m> | about 1 month ago | |
| 2e97dfbb | docs(hmc): add Cu111 Reax oxidation example | jxu <a****r@f****m> | about 1 month ago | |
| 59f6b15a | docs(hmc): document structured cycle configuration | jxu <a****r@f****m> | about 1 month ago | |
| 789d17a2 | refactor(hmc): adopt structured configuration | jxu <a****r@f****m> | about 1 month ago | |
| 53952f2e | docs(mc): consolidate strategy run settings | jxu <a****r@f****m> | about 1 month ago | |
| 21598f10 | refactor(mc): adopt structured system configuration | jxu <a****r@f****m> | about 1 month ago | |
| 4548da33 | refactor(mc): consolidate run settings under strategy | jxu <a****r@f****m> | about 1 month ago | |
| 738b6438 | docs(mc): update structured configuration examples | jxu <a****r@f****m> | about 1 month ago | |
| 7a18f246 | feat(mc): support custom ensembles | jxu <a****r@f****m> | about 1 month ago | |
| 52fcce8a | docs(mc): document custom ensembles | jxu <a****r@f****m> | about 1 month ago | |
| ce005790 | fix(sampling): reject legacy swap-type proposals | jxu <a****r@f****m> | about 1 month ago | |
| 0c311d8d | docs(mc): document structured ensemble configuration | jxu <a****r@f****m> | about 1 month ago | |
| 2d611930 | feat(mc): require single-point evaluation | jxu <a****r@f****m> | about 1 month ago | |
| c717d37d | fix(sampling): balance zero-particle exchange | jxu <a****r@f****m> | about 1 month ago | |
| 805d862e | fix(sampling): balance swap-type proposals | jxu <a****r@f****m> | about 1 month ago | |
| 3e7b1d93 | docs: boltzmann sampling | jxu <a****r@f****m> | about 1 month ago | |
| 50992ebf | chores: update readme | jxu <a****r@f****m> | about 1 month ago | |
| 9898c1bc | feat: split nequip and allegro | jxu <a****r@f****m> | about 1 month ago | |
| 1d101253 | feat: clean up examples | jxu <a****r@f****m> | about 1 month ago | |
| 63748d4a | docs: standardise discussion on potentials | jxu <a****r@f****m> | about 1 month ago | |
| 66550dc4 | docs: potentials | jxu <a****r@f****m> | about 1 month ago | |
| e056863f | feat: potential modifiers use backend than default | jxu <a****r@f****m> | about 1 month ago | |
| 1f487e7c | feat: add backend for potential provider | jxu <a****r@f****m> | about 1 month ago | |
| af4411c7 | feat: xreac for reax | jxu <a****r@f****m> | about 1 month ago | |
| 92637528 | merge Sync conda recipe for v0.0.11 (#6) |
Jiayan Xu <a****r@f****m>
Committed by: GitHub <n****y@g****m> |
about 1 month ago | |
| 4a029aba | Match conda Python minimum to available ASE builds | jxu <a****r@f****m> | about 1 month ago | |
| 08147117 | Match conda Python minimum to available ASE builds | jxu <a****r@f****m> | about 1 month ago | |
| 2fa9c976 | Sync bundled conda recipe with published v0.0.11 | jxu <a****r@f****m> | about 1 month ago | |
| bc14be57 | Sync bundled conda recipe with published v0.0.11 | jxu <a****r@f****m> | about 1 month ago | |
| fdbde96e | merge Merge dev backup release v0.0.11 (#5) |
Jiayan Xu <a****r@f****m>
Committed by: GitHub <n****y@g****m> |
about 1 month ago | |
| 222bba44 | Prepare v0.0.11 backup release | jxu <a****r@f****m> | about 1 month ago | |
| 12e81129 | Prepare v0.0.11 backup release | jxu <a****r@f****m> | about 1 month ago | |
| 20e0af9f | merge Merge dev for v0.0.11 backup release | jxu <a****r@f****m> | about 1 month ago | |
| aacebd33 | docs: install page | jxu <a****r@f****m> | about 1 month ago | |
| a3e56e79 | docs: sphinx-copybutton | jxu <a****r@f****m> | about 1 month ago | |
| e4248ec2 | docs: install | jxu <a****r@f****m> | about 1 month ago | |
| 9e9b9a25 | docs: mace options | jxu <a****r@f****m> | about 1 month ago | |
| 49a3d5de | docs: reann options | jxu <a****r@f****m> | about 1 month ago | |
| b39caf80 | docs: deepmd options | jxu <a****r@f****m> | about 1 month ago | |
| 11ac90e7 | docs: basin hopping with seeds | jxu <a****r@f****m> | about 1 month ago | |
| 282b8251 | docs: update global optimisation examples | jxu <a****r@f****m> | about 1 month ago | |
| 0968b044 | feat: rename num_mcmoves to steps_per_chain | jxu <a****r@f****m> | about 1 month ago | |
| bb38dc68 | feat: unify genetic and basin input | jxu <a****r@f****m> | about 1 month ago | |
| ccfbaa20 | docs: genetic operators | jxu <a****r@f****m> | about 1 month ago | |
| 20c6a7d7 | docs: move operators to canonical sampling | jxu <a****r@f****m> | about 1 month ago | |
| 0b7a731e | docs: improve builders and selectors | jxu <a****r@f****m> | about 1 month ago | |
| 284294be | docs: add hybrid monte carlo examples | jxu <a****r@f****m> | about 1 month ago | |
| 117f22e3 | feat: monte carlo outputs | jxu <a****r@f****m> | about 1 month ago | |
| 9d5f5675 | docs: monte carlo examples | jxu <a****r@f****m> | about 2 months ago | |
| d02f9e4e | docs: remove emt empty parameters | jxu <a****r@f****m> | about 2 months ago | |
| f654bd8c | docs: basic guides | jxu <a****r@f****m> | about 2 months ago |