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Recent GitHub Commits


  • Aug 8, 2018 by loriab
    [f0ba1e1] Merge pull request #1127 from timostrunk/expose_Fa_subset

  • Aug 7, 2018 by robertodr
    [11f0b52] Merge pull request #1098 from loriab/kill_filesystem

  • Aug 7, 2018 by robertodr
    [dc4f827] Merge pull request #1123 from PeterKraus/cbs_nbody_fix

  • Aug 7, 2018 by Timo Strunk
    [d9bf860] Exposing Fa_subset and Fb_subset functions to python

  • Aug 6, 2018 by Timo Strunk
    [aeda5fa] Added tests.

  • Aug 6, 2018 by PeterKraus
    [a34e04f] Merge pull request #1119 from PeterKraus/cbs_nbody_fix

  • Aug 1, 2018 by jturney
    [a8faab1] Mol: fill in Molecule docstrings I wrote last summer

  • Jul 31, 2018 by loriab
    [de23089] Fix spelling errors identified by Debian

  • Jul 31, 2018 by loriab
    [41a2eec] Allows overwriting of indir/*sapt/ dirs for FISAPT

  • Jul 20, 2018 by loriab
    [fb737f4] Cube: removes libfilesystem for cubeprop (still present for cubicscalargrid)

  • Jul 19, 2018 by loriab
    [56a57cb] SAPT: makes sSAPT_SCALE and FISAPT_FsSAPT_FILEPATH uppercase

  • Jul 19, 2018 by loriab
    [598d008] SAPT: moves filesys operations in fisapt py-side (except cubeprop-related)

  • Jul 18, 2018 by loriab
    [65cfe15] FISAPT: move driver py-side

  • Aug 3, 2018 by loriab
    [0a71d83] Merge pull request #1108 from JonathonMisiewicz/1093fix

  • Aug 3, 2018 by dgasmith
    [d6f942b] Move nbody_gufunc call before "hasattr(name, '__call__')" check to process cbs properly.

  • Aug 2, 2018 by PeterKraus
    [fa20456] Merge pull request #1109 from PeterKraus/ecp_ghost_fix

  • Aug 2, 2018 by jturney
    [fdbb220] Merge pull request #953 from loriab/scfitertopy444

  • Aug 2, 2018 by jturney
    [7b11d4f] SCF: add header guard for pylibefp and rm unused form_F

  • Jul 20, 2018 by loriab
    [a5e71cd] SCF: edits after reviews

  • Jul 18, 2018 by loriab
    [2bb266d] SCF: not sure about max_attempts

  • Jul 18, 2018 by loriab
    [0aa1dde] SCF: bump pylibefp to 0.3+, remove molecule.py duplicates

  • Jul 18, 2018 by loriab
    [f73256c] SCF: fix up SCF_TYPE, license, efp linking and vars, remove unused header

  • Jul 17, 2018 by loriab
    [d2324d5] SCF: df --> is_dfjk, in dir( --> hasattr

  • Jul 17, 2018 by loriab
    [3c9f4bf] SCF: fix up efp opt name changes and vv10 after scfitertopy rebase atop v1.2

  • Apr 10, 2018 by loriab
    [8bcfc14] Rebase cleanup

  • Feb 15, 2018 by loriab
    [82bf2c5] Mol: fix qcdb pytest for py27. json-safe molrec

  • Feb 15, 2018 by loriab
    [ca5222b] Mol: py2 fixes. allow xyz in psi4.geometry()

  • Feb 15, 2018 by loriab
    [1f68975] CI: turn stuff back on

  • Feb 14, 2018 by loriab
    [fe94cff] EFP: globalizes the right places

  • Feb 14, 2018 by loriab
    [f98011f] PCM: more disabling

  • Feb 14, 2018 by loriab
    [707e99c] PCM: allow to build w/o PCMSolver

  • Feb 14, 2018 by loriab
    [d918a5c] Mol: Delete stuff! mostly constructors, also *_specified_ memdata

  • Feb 14, 2018 by loriab
    [7ce7144] Mol: Sort out constructors for Mol. transparent dtype

  • Feb 14, 2018 by loriab
    [8a4848c] Mol: testing

  • Feb 14, 2018 by loriab
    [9e7b1c1] Mol: qcvz extension py-side (allow var & zmat)