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Merge: bugfixes and improvements Python Package using Conda #1390: Pull request #481 synchronize by RagnarB83
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packaging: newer python versions allowed Python Package using Conda #1389: Commit 90dd02e pushed by RagnarB83
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Merge: bugfixes and improvements Python Package using Conda #1388: Pull request #481 opened by RagnarB83
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- fairchemtheory: warning for single-atom systems Python Package using Conda #1387: Commit 1559f88 pushed by RagnarB83
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Merge pull request #480 from TalkingBadger/muted4MD Python Package using Conda #1386: Commit ce7a2b9 pushed by RagnarB83
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Merge pull request #479 from TalkingBadger/pcelementhardness Python Package using Conda #1385: Commit 3b4182c pushed by RagnarB83
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master
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Pcelementhardness Python Package using Conda #1383: Pull request #479 opened by TalkingBadger
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TalkingBadger:pcelementhardness
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xtb interface: Fix for GFN-FF Python Package using Conda #1382: Commit ef021b6 pushed by RagnarB83
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Knarr: geodesic interpolation and TSguess can now be used together Python Package using Conda #1381: Commit 8813826 pushed by RagnarB83
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- tblitetheory: printing energy Python Package using Conda #1380: Commit bce8287 pushed by RagnarB83
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fairchem theory: cleanup bugfix Python Package using Conda #1379: Commit 5fa7f2b pushed by RagnarB83
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Follow up to last commit: geometric interface. Opt Iterations are co… Python Package using Conda #1378: Commit 4fe6f63 pushed by RagnarB83
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- QM/MM : minor cleanup in linkatom_force_adv (avoiding numpy float) Python Package using Conda #1377: Commit 8e77789 pushed by RagnarB83
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fairchemtheory: some cleanup Python Package using Conda #1376: Commit 4158677 pushed by RagnarB83
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Fairchem interface: updated to avoid imports and reloads, much faster Python Package using Conda #1375: Commit f28f69d pushed by RagnarB83
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ash results: write_to_disk, added try statement if problem Python Package using Conda #1374: Commit 5ff9730 pushed by RagnarB83
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tblitetheory: support for autostart Python Package using Conda #1373: Commit 775fa72 pushed by RagnarB83
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- Bugfix: Mechanical embedding (some QM-MM Coulomb interactions were … Python Package using Conda #1372: Commit 289390b pushed by RagnarB83
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Added SOAP descriptors and similarity calculation support. Python Package using Conda #1371: Pull request #477 synchronize by madhursharmaa
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madhursharmaa:NEW
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Added SOAP descriptors and similarity calculation support. Python Package using Conda #1370: Pull request #477 synchronize by madhursharmaa
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madhursharmaa:NEW
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tblitetheory fixes Python Package using Conda #1369: Commit 3810ffa pushed by RagnarB83
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- tbliteTheory: first version (no PCs yet) Python Package using Conda #1368: Commit d05f3bd pushed by RagnarB83
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- boltzmann_populations: tweaks Python Package using Conda #1367: Commit 0cf6894 pushed by RagnarB83
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fixes Python Package using Conda #1366: Commit d6a5d6c pushed by RagnarB83
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- boltzmann_populations function Python Package using Conda #1365: Commit 0d58d70 pushed by RagnarB83
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