- 12 Nov, 2019 1 commit
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peastman authored
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- 11 Nov, 2019 1 commit
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ljmartin authored
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- 05 Nov, 2019 1 commit
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peastman authored
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- 29 Oct, 2019 1 commit
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peastman authored
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- 28 Oct, 2019 1 commit
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peastman authored
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- 25 Oct, 2019 1 commit
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João Rodrigues authored
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- 23 Oct, 2019 1 commit
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João Rodrigues authored
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- 17 Oct, 2019 1 commit
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peastman authored
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- 12 Oct, 2019 1 commit
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joaorodrigues authored
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- 09 Oct, 2019 1 commit
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joaorodrigues authored
Fixes writing invalid PDBx/mmCIF files when residue insertion codes are blank (not empty) in Topology
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- 07 Oct, 2019 2 commits
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David Dotson authored
From @peastman: > Test cases are failing. I believe it's because the parent for a ScaledUnit needs to be a Unit, not another ScaledUnit. So in the line > > ``` > hartree_base_unit = ScaledUnit(4.3597447222071e-18, joule_base_unit, "hartree", "Ha") > ``` > > replace joule_base_unit with joule.
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David Dotson authored
This is of immediate need to QCEngine, in particular MolSSI/QCEngine#151
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- 19 Sep, 2019 1 commit
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peastman authored
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- 05 Sep, 2019 1 commit
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peastman authored
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- 22 Aug, 2019 1 commit
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Chengwen Liu authored
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- 21 Aug, 2019 1 commit
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peastman authored
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- 20 Aug, 2019 1 commit
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Andreas Krämer authored
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- 12 Aug, 2019 1 commit
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peastman authored
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- 08 Aug, 2019 1 commit
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Andreas Krämer authored
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- 06 Aug, 2019 3 commits
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peastman authored
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Jeff Wagner authored
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Andreas Krämer authored
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- 03 Aug, 2019 1 commit
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Andreas Krämer authored
when the number of molecules does not agree with the number of holders.
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- 02 Aug, 2019 1 commit
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Andreas Krämer authored
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- 01 Aug, 2019 1 commit
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peastman authored
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- 31 Jul, 2019 1 commit
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peastman authored
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- 30 Jul, 2019 2 commits
- 29 Jul, 2019 1 commit
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peastman authored
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- 21 Jul, 2019 1 commit
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Jason Swails authored
Don't parse resid, since we don't do anything with it anyway and it is not required to be an integer.
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- 12 Jul, 2019 1 commit
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peastman authored
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- 04 Jul, 2019 1 commit
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tic20 authored
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- 03 Jul, 2019 1 commit
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tic20 authored
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- 15 Jun, 2019 1 commit
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huangj authored
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- 06 Jun, 2019 1 commit
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Jing Huang authored
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- 03 Jun, 2019 1 commit
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Diego Prada authored
Adding alternative names of terminal nucleic acids (5' and 3' as DG5 and DG3). Adding alternative names of atoms H2', H2'', H5' and H5'' for nucleic acids.
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- 08 May, 2019 1 commit
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peastman authored
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- 16 Apr, 2019 2 commits
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Peter Eastman authored
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Peter Eastman authored
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- 22 Mar, 2019 1 commit
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tic20 authored
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