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Bugfixes and some new features Python Package using Conda #1660: Pull request #505 synchronize by RagnarB83
2m 37s NEW
NEW
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- openmm: drudelangevinintegrator (not ready) Python Package using Conda #1659: Commit 1aa5dc8 pushed by RagnarB83
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NEW
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cfour NEB bug Python Package using Conda #1658: Pull request #507 opened by madhursharmaa
3m 4s madhursharmaa:NEW
madhursharmaa:NEW
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Bugfixes and some new features Python Package using Conda #1657: Pull request #505 synchronize by RagnarB83
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NEW
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- fix for grabspinpop_ORCA (failed for BS-state output in ORCA) Python Package using Conda #1656: Commit 109a158 pushed by RagnarB83
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NEW
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Bugfixes and some new features Python Package using Conda #1655: Pull request #505 synchronize by RagnarB83
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NEW
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Allow GHF/GKS calculations Python Package using Conda #1654: Commit 794cf6b pushed by RagnarB83
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Bugfixes and some new features Python Package using Conda #1653: Pull request #505 synchronize by RagnarB83
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Merge branch 'NEW' of https://github.com/RagnarB83/ash into NEW Python Package using Conda #1652: Commit 0a15158 pushed by RagnarB83
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NEW
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Bugfixes and some new features Python Package using Conda #1651: Pull request #505 opened by RagnarB83
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NEW
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Merge pull request #504 from madhursharmaa/NEW Python Package using Conda #1650: Commit aac4c8d pushed by RagnarB83
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NEW
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bug-fix Python Package using Conda #1649: Pull request #504 opened by madhursharmaa
3m 25s madhursharmaa:NEW
madhursharmaa:NEW
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Merge pull request #503 from madhursharmaa/NEW Python Package using Conda #1648: Commit 98a653f pushed by RagnarB83
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NEW
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a small feature to the create_ml code Python Package using Conda #1647: Pull request #503 opened by madhursharmaa
3m 25s madhursharmaa:NEW
madhursharmaa:NEW
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Merge pull request #502 from UpsilonAlpha/fix-issue-501 Python Package using Conda #1646: Commit fa536a5 pushed by RagnarB83
3m 9s master
master
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create_ML_training_data: now returning number of datapoints Python Package using Conda #1645: Commit 8972bff pushed by RagnarB83
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NEW
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minor cleanup Python Package using Conda #1644: Commit fd3ff59 pushed by RagnarB83
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- further fixes for virtual sites, now for amber files. hopefully wor… Python Package using Conda #1642: Commit 8e8e375 pushed by RagnarB83
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- Fragment.read_pdbfile_openmm: now not crashing when virtual sites a… Python Package using Conda #1641: Commit 101faa3 pushed by RagnarB83
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crest: serverlog Python Package using Conda #1640: Commit 7eacee9 pushed by RagnarB83
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crest: fixes Python Package using Conda #1639: Commit 4633230 pushed by RagnarB83
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experimental: crest socket test Python Package using Conda #1638: Commit fc54292 pushed by RagnarB83
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macetheory: print some timings Python Package using Conda #1637: Commit eff26ec pushed by RagnarB83
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ks inversion n2v: changes Python Package using Conda #1636: Commit ab07d58 pushed by RagnarB83
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kspies interface: minor changes Python Package using Conda #1635: Commit 9e0878c pushed by RagnarB83
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