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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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fix for faulty skala bugfix Python Package using Conda #1634: Commit 258eba9 pushed by RagnarB83
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pyscf: minor bugfix for skala Python Package using Conda #1633: Commit a67aa14 pushed by RagnarB83
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Merge pull request #499 from allenjbTX/dftb-interface Python Package using Conda #1632: Commit c058f4b pushed by RagnarB83
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master
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Add charge parameter to DFTB input and correct error handling for zero gradient/PCgradient Python Package using Conda #1631: Pull request #499 opened by allenjbTX
3m 22s allenjbTX:dftb-interface
allenjbTX:dftb-interface
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Merge pull request #498 from 0xBytefuzz/fix/calc-surface-active-region Python Package using Conda #1630: Commit 2b82baf pushed by RagnarB83
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master
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Fix ActiveRegion support in calc_surface Python Package using Conda #1629: Pull request #498 opened by 0xBytefuzz
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0xBytefuzz:fix/calc-surface-active-region
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Merge pull request #497 from 0xBytefuzz/fix/calc-surface-charge-forwa… Python Package using Conda #1628: Commit 597151a pushed by RagnarB83
3m 29s master
master
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Fix charge/multiplicity forwarding in calc_surface Python Package using Conda #1627: Pull request #497 opened by 0xBytefuzz
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0xBytefuzz:fix/calc-surface-charge-forwarding
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update to element_dict_atnum as well Python Package using Conda #1626: Commit 820b3f5 pushed by RagnarB83
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PES: cleanup for UHF/UKS logic. now avoiding UKS keyword (activates D… Python Package using Conda #1625: Commit 094fb7a pushed by RagnarB83
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- bugfix: missing lanthanides and actinides from element_dict_atname Python Package using Conda #1624: Commit 9ffd5e0 pushed by RagnarB83
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flexible_align_pdb: now using openmm pdb writing Python Package using Conda #1623: Commit abcb535 pushed by RagnarB83
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pes: minor Python Package using Conda #1622: Commit 0c0143b pushed by RagnarB83
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PES: OODFT_CC, avoiding scf-maxiter Python Package using Conda #1621: Commit 2dda7b2 pushed by RagnarB83
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PES: mdci block Python Package using Conda #1620: Commit badf929 pushed by RagnarB83
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PES: keeping outputfiles for OODFT Python Package using Conda #1619: Commit c331047 pushed by RagnarB83
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PDBx/mmCIF file support in Fragment and OpenMMTheory Python Package using Conda #1618: Commit 656169e pushed by RagnarB83
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