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openpathsampling
openpathsampling-cli
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Commits on Aug 30, 2024
Merge pull request #89 from dwhswenson/cv-mode
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CV Mode from CLI
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Merge pull request #88 from dwhswenson/cmd-bootstrap-init
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Remove MULTI_INIT_SNAP
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Commits on Aug 27, 2024
better tests for the bootstrapping init
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Commits on Aug 26, 2024
Merge branch 'main' into cmd-bootstrap-init
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Merge pull request #87 from dwhswenson/more-flexible-init-conds
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Merge pull request #81 from dwhswenson/load_trajectory
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Commits on Aug 25, 2024
Start to tests for bootstrap init
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add some test coverage
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Cleanup after switching init conds behavior
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Convert output of INIT_CONDS parameter to trajs
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Merge branch 'main' into cmd-bootstrap-init
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skip tests if OpenMM/MDTraj not installed
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remove test planning comment
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Add tests for load_trajectory
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Commits on Aug 24, 2024
Merge pull request #86 from dwhswenson/tis-compiling
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Commits on Aug 22, 2024
Update paths_cli/compiling/networks.py
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updates following code review
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some reorg on bootstrap-init
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run load_trajectory from module
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draft of bootstrapping command
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cleanup for TIS compiling
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Use InterfaceSet._reset before interface set tests
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Commits on Aug 21, 2024
Merge branch 'main' of github.com:openpathsampling/openpathsampling-cli into tis-compiling
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some cleanup for load_trajectory
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Commits on Aug 9, 2024
Merge pull request #85 from dwhswenson/add-numpy
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Add numpy as req in setup.cfg
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Merge pull request #84 from dwhswenson/bump-0.3.2.dev0
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Bump 0.3.2.dev0
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Commits on Aug 8, 2024
Release 0.3.1
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Merge pull request #82 from dwhswenson/add-compat-init
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Add compat/__init__.py
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Commits on Jul 13, 2024
improve CLI for TIS networks
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Commits on Jul 6, 2024
fix up load trajectory so it works
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