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Commits on May 15, 2017

• Updates output.ref files.

  loriab

  committed
  59b1372

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• Fixes test CMake names not matching their directories.

  loriab

  committed
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Commits on May 14, 2017

• Fixes ambit static external.

  loriab

  committed
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Commits on May 13, 2017

• Updates input docstrings and updates samples.

  loriab

  committed
  0875ec9

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• Allows full test suite to run on default MAX_AM_ERI.

  loriab

  committed
  0ed80d1

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• get psi4 and plugins at least building with ambit

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  loriab

  authored and

  andysim

  committed
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Commits on May 12, 2017

• Test both P::e.globals and Wfn.variables in PCM test py-side

  

  robertodr

  authored and

  andysim

  committed
  55f3f8a

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• Add DKH to psi4 --test

  

  jturney

  authored and

  robertodr

  committed
  01855bf

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• Fix DKH in Psi4.

  

  jturney

  authored and

  robertodr

  committed
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Commits on May 1, 2017

• Applies GPL-2.0+ --> LGPL-3.0 to doc/, tests/

  loriab

  committed
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Commits on Apr 30, 2017

• Fixes, hopefully, building plugins on Mac from conda dist

  loriab

  committed
  6c5334c

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• PCM-CCSD in the PTE approximation (#683)

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  robertodr

  authored and

  loriab

  committed
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Commits on Apr 27, 2017

• Explicates cbs + m/b notation. Bumps libefp to 1.4.2. Links to GH procedure on main README. Avoids compiler warning.

  

  loriab

  authored and

  mac-psinet

  committed
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Commits on Apr 5, 2017

• Fixes pcmsolver/scf for py3. Moves source for libefp upstream.

  

  loriab

  authored and

  andysim

  committed
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Commits on Apr 4, 2017

• Update pcmsolver-scf and pcmsolver-dipole tests

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  robertodr

  committed
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• Adds minao Br. Update CheMPS2 upstream. Remove Fort checking. Whitelist Cfour parallelism variable.

  loriab

  committed
  9d23199

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• Hides extern+Py36 errors by clearing options before closing. Relevant to psi4/psi4#666.

  loriab

  committed
  a3c5822

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• Ensure AM sought with simint lib and labeled in CM output. Adds simint to pytest.

  loriab

  committed
  d7d23e1

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• get simint compiling, running, testing, as target w/i psi4

  loriab

  committed
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Commits on Apr 3, 2017

• cc2_rhf_grad: fixed redundancies in test_case, driver and upated docs

  

  ashutoshvt

  authored and

  loriab

  committed
  04500e4

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• rebased, added test case dirs to CMakelist.txt and removed 3pt formula check

  

  ashutoshvt

  authored and

  loriab

  committed
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• cc2-rhf grad: added test case and updated docs

  

  ashutoshvt

  authored and

  loriab

  committed
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Commits on Mar 30, 2017

• New keywords for specifying dipole field

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  andysim

  committed
  978ab07

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• Fix MP2 gradient when dipole field is present

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  andysim

  committed
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• Fix nuclear energies and gradients in dipole field

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  andysim

  committed
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Commits on Mar 22, 2017

• Merge branch 'master' into mrcc

  jturney

  authored
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• Adapt psi4PluginCache for Linux conda. Supress extern1/2 for Py3.6.

  

  loriab

  authored and

  jturney

  committed
  a57e250

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Commits on Mar 20, 2017

• Updates MRCC and documentation

  jturney

  committed
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• Need to trigger Travis

  jturney

  committed
  b13eeb0

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• Adds test case for ROHF-CCSDT(Q)

  jturney

  committed
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Commits on Mar 19, 2017

• Fix shift of 180.npz to scratch as wasn't working for relative execution.

  

  loriab

  authored and

  andysim

  committed
  c06f7da

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• Fix pcm/dipole, dftd3/version, cfour genbas tests

  

  loriab

  authored and

  andysim

  committed
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Commits on Mar 18, 2017

• scf: moves read wavefunction file into scratch directory

  

  dgasmith

  authored and

  loriab

  committed
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Commits on Mar 16, 2017

• Fix basis handling for basis {...} blocks, improve printing and naming and docs, address psi4/psi4#617 and psi4/psi4#43

  

  loriab

  authored and

  jturney

  committed
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Commits on Mar 15, 2017

• Made changes recommended by dgasmith and loriab.

  

  bzloink

  authored and

  jturney

  committed
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