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Commits

Commits on Jan 28, 2018
- Check Hessian with permuted atom ordering
  andysim
  committed
  6c0de4c
- Fix diagonal overlap second derivatives
  andysim
  committed
  988707c
Commits on Nov 22, 2017
- More rebase fixes
  
  andysim
  authored and
  dgasmith
  committed
  c9e4dec
- Fix botched rebase
  
  andysim
  authored and
  dgasmith
  committed
  671ce52
- Change vector to array in nuc. rep. energy
  
  andysim
  authored and
  dgasmith
  committed
  1c75377
- Numerous fixes/additions for external fields
  
  andysim
  authored and
  dgasmith
  committed
  6d2ece4
Commits on Aug 31, 2017
- Merge pull request #790 from loriab/aug24
  andysim
  authored
  862f0c5
Commits on Jul 18, 2017
- Require py27 in cmake, update samples
  andysim
  committed
  694536c
Commits on Jul 17, 2017
- Merge pull request #756 from loriab/threadjune
  andysim
  authored
  f1bc872
Commits on Jul 15, 2017
- Merge pull request #762 from tyzhang1993/skip_timers
  andysim
  authored
  28e4f15
Commits on Jul 4, 2017
- Merge pull request #754 from dgasmith/codecov_cleanup
  andysim
  authored
  8b41a21
Commits on Jul 3, 2017
- Merge pull request #747 from ashutoshvt/fchk
  andysim
  authored
  00d0f83
Commits on Jun 20, 2017
- Make basisset constructor a static core.so function
  andysim
  committed
  d03040e
- Add missing header to DFOCC
  andysim
  committed
  06820a5
- Add missing header to ECPInt
  andysim
  committed
  45ed43c
- Remove pybind from Libmints
  andysim
  committed
  b118df3
Commits on Jun 19, 2017
- Merge pull request #736 from dgasmith/libxc_ends
  andysim
  authored
  eec3fd6
- Merge branch 'master' into libxc_ends
  andysim
  authored
  b6612a6
Commits on Jun 17, 2017
- Add missing headers, increase print buffer
  
  andysim
  authored and
  dgasmith
  committed
  d099f4e
Commits on Jun 13, 2017
- Clarify frozen core vs ECP core
  andysim
  committed
  e904507
Commits on Jun 12, 2017
- Removed GaussianShell from Python driver
  andysim
  committed
  b947bc3
- Merge branch 'basisset' of github.com:andysim/psi4 into basisset
  andysim
  committed
  07d8166
- Make basis set parser allow integer input, with test
  andysim
  committed
  d291167
Commits on Jun 9, 2017
- Fix BasisSet header for Linux
  andysim
  committed
  c93d029
- Move ECP inside BasisSet
  andysim
  committed
  46effec
- Merge pull request #735 from jturney/ambit_interface
  andysim
  authored
  98c520f
Commits on Jun 8, 2017
- Simplify ShellInfo, update scf-occ test
  andysim
  committed
  e612096
- Converge scf-occ tighter, so test passes
  andysim
  committed
  d87fdb0
Commits on Jun 7, 2017
- Remove references to basisset_parser.h
  andysim
  committed
  CE30
  bfdb732
- Remove C++ parsing machinery
  andysim
  committed
  6f2a83b
- Parse basis set Py side, process in C++
  andysim
  committed
  9cb54fc
Commits on May 25, 2017
- Merge pull request #720 from fevangelista/pybind_plugin
  andysim
  authored
  661c6b0
Commits on May 18, 2017
- Make Matrix::pseudoinverse count projected values
  
  andysim
  authored and
  dgasmith
  committed
  a9e0a6d
- Added (buggy) routined to compute XC skeleton Hessian term.
  
  andysim
  authored and
  dgasmith
  committed
  190e1c5
- Add ECP documentation and update samples
  
  andysim
  authored and
  dgasmith
  committed
  1b4a6a5

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Commits on Jan 28, 2018

Commits on Nov 22, 2017

Commits on Aug 31, 2017

Commits on Jul 18, 2017

Commits on Jul 17, 2017

Commits on Jul 15, 2017

Commits on Jul 4, 2017

Commits on Jul 3, 2017

Commits on Jun 20, 2017

Commits on Jun 19, 2017

Commits on Jun 17, 2017

Commits on Jun 13, 2017

Commits on Jun 12, 2017

Commits on Jun 9, 2017

Commits on Jun 8, 2017

Commits on Jun 7, 2017

Commits on May 25, 2017

Commits on May 18, 2017