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2 hours ago [add49b9] by Lori A. Burns: <br/> v1.1<br/>

2 hours ago [add49b9] by Lori A. Burns:
v1.1

2 hours ago [a2914dd] by Lori A. Burns: <br/> Updates the front README.<br/>

2 hours ago [a2914dd] by Lori A. Burns:
Updates the front README.

9 hours ago [7030192] by Lori A. Burns: <br/> Documents conda pkg reorg. Fixes docs build when nbsphinx not around. Docs feature for getting higher AM Libint conda packages.<br/>

9 hours ago [7030192] by Lori A. Burns:
Documents conda pkg reorg. Fixes docs build when nbsphinx not around. Docs feature for getting higher AM Libint conda packages.

17 hours ago [df808dc] by Lori Burns: <br/> Adds some databases.<br/>

17 hours ago [df808dc] by Lori Burns:
Adds some databases.

27 hours ago [7ec8783] by bozkaya: <br/> Fixing integral overflow problem in (T) energy code<br/>

27 hours ago [7ec8783] by bozkaya:
Fixing integral overflow problem in (T) energy code

2 days ago [59b1372] by Lori A. Burns: <br/> Updates output.ref files.<br/>

2 days ago [59b1372] by Lori A. Burns:
Updates output.ref files.

2 days ago [6d70262] by Lori A. Burns: <br/> Fixes test CMake names not matching their directories.<br/>

2 days ago [6d70262] by Lori A. Burns:
Fixes test CMake names not matching their directories.

2 days ago [ff44ed9] by Lori A. Burns: <br/> Bumps libint to ~v1.2.1. Bumps ambit to a CI-tested hash.<br/>

2 days ago [ff44ed9] by Lori A. Burns:
Bumps libint to ~v1.2.1. Bumps ambit to a CI-tested hash.

3 days ago [f70cf52] by Lori A. Burns: <br/> Fixes ambit static external.<br/>

3 days ago [f70cf52] by Lori A. Burns:
Fixes ambit static external.

3 days ago [eeb640b] by Lori A. Burns: <br/> Sets simint version at 0.7.<br/>

3 days ago [eeb640b] by Lori A. Burns:
Sets simint version at 0.7.

3 days ago [3e605fe] by Lori A. Burns: <br/> Records tag for v1.1rc2<br/>

3 days ago [3e605fe] by Lori A. Burns:
Records tag for v1.1rc2

3 days ago [445dd2e] by Lori A. Burns: <br/> v1.1rc2<br/>

3 days ago [445dd2e] by Lori A. Burns:
v1.1rc2

4 days ago [c3c96da] by Lori Burns: <br/> Slightly improves installer docs.<br/>

4 days ago [c3c96da] by Lori Burns:
Slightly improves installer docs.

4 days ago [0875ec9] by Lori Burns: <br/> Updates input docstrings and updates samples.<br/>

4 days ago [0875ec9] by Lori Burns:
Updates input docstrings and updates samples.

4 days ago [b1f9236] by Lori Burns: <br/> Updates citation. Adjusts x2c example in psi4/psi4#662. Corrects basisset_ typo.<br/>

4 days ago [b1f9236] by Lori Burns:
Updates citation. Adjusts x2c example in psi4/psi4#662. Corrects basisset_ typo.

4 days ago [8ca4ec2] by Lori Burns: <br/> Allows building plugins on Mac from conda distribution.<br/>

4 days ago [8ca4ec2] by Lori Burns:
Allows building plugins on Mac from conda distribution.

4 days ago [14c4d67] by Lori Burns: <br/> Acknowledges that Psi4 works on Windows with WSL.<br/>

4 days ago [14c4d67] by Lori Burns:
Acknowledges that Psi4 works on Windows with WSL.

4 days ago [0ed80d1] by Lori A. Burns: <br/> Allows full test suite to run on default MAX_AM_ERI.<br/>

4 days ago [0ed80d1] by Lori A. Burns:
Allows full test suite to run on default MAX_AM_ERI.

4 days ago [da6a012] by Lori A. Burns: <br/> Corrects a url and triggers CI.<br/>

4 days ago [da6a012] by Lori A. Burns:
Corrects a url and triggers CI.

4 days ago [67f2448] by Lori A. Burns: <br/> Updates Libint 1.2.0 @ evaleev/libint <-- libint 1.1.6 @ psi4/libint<br/>

4 days ago [67f2448] by Lori A. Burns:
Updates Libint 1.2.0 @ evaleev/libint <-- libint 1.1.6 @ psi4/libint

4 days ago [6a99f15] by Andy Simmonett: <br/> Fixes ambit plugin licensing. Closes psi4/psi4#692.<br/>

4 days ago [6a99f15] by Andy Simmonett:
Fixes ambit plugin licensing. Closes psi4/psi4#692.

4 days ago [79bc7e5] by Andy Simmonett: <br/> Sync of Psi4<->Ambit<br/>

4 days ago [79bc7e5] by Andy Simmonett:
Sync of Psi4<->Ambit

4 days ago [6c73d3f] by Andy Simmonett: <br/> Fixes up ambit in psi4 after rebase.<br/>

4 days ago [6c73d3f] by Andy Simmonett:
Fixes up ambit in psi4 after rebase.

4 days ago [62c8d36] by Andy Simmonett: <br/> patch up shared/static directives in abmit. enforce c++11.<br/>

4 days ago [62c8d36] by Andy Simmonett:
patch up shared/static directives in abmit. enforce c++11.

4 days ago [70a501e] by Andy Simmonett: <br/> get psi4 and plugins at least building with ambit<br/>

4 days ago [70a501e] by Andy Simmonett:
get psi4 and plugins at least building with ambit

4 days ago [d0530b5] by Andy Simmonett: <br/> salvaged from clean-python branch<br/>

4 days ago [d0530b5] by Andy Simmonett:
salvaged from clean-python branch

4 days ago [d7963cb] by Andy Simmonett: <br/> ambit integration for CMR-KtB-INV circa Nov 2016<br/>

4 days ago [d7963cb] by Andy Simmonett:
ambit integration for CMR-KtB-INV circa Nov 2016

5 days ago [55f3f8a] by Andy Simmonett: <br/> Test both P::e.globals and Wfn.variables in PCM test py-side<br/>

5 days ago [55f3f8a] by Andy Simmonett:
Test both P::e.globals and Wfn.variables in PCM test py-side

5 days ago [1c12018] by Andy Simmonett: <br/> Fix PCM test failure in psi4 --test<br/>

5 days ago [1c12018] by Andy Simmonett:
Fix PCM test failure in psi4 --test

5 days ago [084fb25] by Roberto Di Remigio: <br/> Fix for Travis<br/>

5 days ago [084fb25] by Roberto Di Remigio:
Fix for Travis

5 days ago [01855bf] by Roberto Di Remigio: <br/> Add DKH to psi4 --test<br/>

5 days ago [01855bf] by Roberto Di Remigio:
Add DKH to psi4 --test

5 days ago [8dd2683] by Roberto Di Remigio: <br/> Fix DKH in Psi4.<br/>

5 days ago [8dd2683] by Roberto Di Remigio:
Fix DKH in Psi4.

7 days ago [117d157] by Mike Zott: <br/> Fix to block of code where beta density is calculated when alpha/beta density is desired separately. I believe there were just typos from copying the block that computes the alpha density above.<br/>

7 days ago [117d157] by Mike Zott:
Fix to block of code where beta density is calculated when alpha/beta density is desired separately. I believe there were just typos from copying the block that computes the alpha density above.

7 days ago [1e20028] by Mike Zott: <br/> Fixed issue where dovirt is undefined if dovirtual is passed in as a keyword argument.<br/>

7 days ago [1e20028] by Mike Zott:
Fixed issue where dovirt is undefined if dovirtual is passed in as a keyword argument.

9 days ago [33f9067] by Andy Simmonett: <br/> removed the bug marker comment in LHX1Y2 function<br/>

9 days ago [33f9067] by Andy Simmonett:
removed the bug marker comment in LHX1Y2 function

9 days ago [4094e33] by Andy Simmonett: <br/> fixed a small bug in symmetrization of polarizability tensor<br/>

9 days ago [4094e33] by Andy Simmonett:
fixed a small bug in symmetrization of polarizability tensor

9 days ago [5c52bc2] by Andy Simmonett: <br/> Fixed a small bug in out of core dpd_dot24 function in ccresponse<br/>

9 days ago [5c52bc2] by Andy Simmonett:
Fixed a small bug in out of core dpd_dot24 function in ccresponse

2 weeks ago [95f447d] by Lori Burns: <br/> Applies GPL-2.0+ --> LGPL-3.0 to new files<br/>

2 weeks ago [95f447d] by Lori Burns:
Applies GPL-2.0+ --> LGPL-3.0 to new files

2 weeks ago [ae589d2] by Lori Burns: <br/> Applies GPL-2.0+ --> LGPL-3.0 to license files<br/>

2 weeks ago [ae589d2] by Lori Burns:
Applies GPL-2.0+ --> LGPL-3.0 to license files

2 weeks ago [dc268a5] by Lori Burns: <br/> Applies GPL-2.0+ --> LGPL-3.0 to psi4/<br/>

2 weeks ago [dc268a5] by Lori Burns:
Applies GPL-2.0+ --> LGPL-3.0 to psi4/

2 weeks ago [c7a8eaf] by Lori Burns: <br/> Applies GPL-2.0+ --> LGPL-3.0 to psi4/driver/, *.py<br/>

2 weeks ago [c7a8eaf] by Lori Burns:
Applies GPL-2.0+ --> LGPL-3.0 to psi4/driver/, *.py

2 weeks ago [1fbc702] by Lori Burns: <br/> Applies GPL-2.0+ --> LGPL-3.0 to doc/, tests/<br/>

2 weeks ago [1fbc702] by Lori Burns:
Applies GPL-2.0+ --> LGPL-3.0 to doc/, tests/

2 weeks ago [6c5334c] by Lori Burns: <br/> Fixes, hopefully, building plugins on Mac from conda dist<br/>

2 weeks ago [6c5334c] by Lori Burns:
Fixes, hopefully, building plugins on Mac from conda dist

2 weeks ago [8aee306] by Lori Burns: <br/> Modernize conda docs section.<br/>

2 weeks ago [8aee306] by Lori Burns:
Modernize conda docs section.

2 weeks ago [98ece53] by Lori Burns: <br/> Fixes broken properties_origin ["COM"] noticed by lazaroid<br/>

2 weeks ago [98ece53] by Lori Burns:
Fixes broken properties_origin ["COM"] noticed by lazaroid

2 weeks ago [b102f37] by Lori Burns: <br/> Start management section of docs.<br/>

2 weeks ago [b102f37] by Lori Burns:
Start management section of docs.

2 weeks ago [29233a4] by Lori A. Burns: <br/> PCM-CCSD in the PTE approximation (#683)<br/>

2 weeks ago [29233a4] by Lori A. Burns:
PCM-CCSD in the PTE approximation (#683)

3 weeks ago [6c220d9] by Psinet for mac: <br/> Updates GitHub PR workflow images.<br/>

3 weeks ago [6c220d9] by Psinet for mac:
Updates GitHub PR workflow images.

3 weeks ago [5b14f62] by Psinet for mac: <br/> Fixes more ints-->floats that the basis set parser chokes on. Noticed by Jean-Philip Piquemal.<br/>

3 weeks ago [5b14f62] by Psinet for mac:
Fixes more ints-->floats that the basis set parser chokes on. Noticed by Jean-Philip Piquemal.

3 weeks ago [ebefb80] by Psinet for mac: <br/> Fixes typo in GH remote add instructions that FAE noticed. Adds a git pull/push commands guide.<br/>

3 weeks ago [ebefb80] by Psinet for mac:
Fixes typo in GH remote add instructions that FAE noticed. Adds a git pull/push commands guide.

3 weeks ago [d1f8b71] by Psinet for mac: <br/> Explicates cbs + m/b notation. Bumps libefp to 1.4.2. Links to GH procedure on main README. Avoids compiler warning.<br/>

3 weeks ago [d1f8b71] by Psinet for mac:
Explicates cbs + m/b notation. Bumps libefp to 1.4.2. Links to GH procedure on main README. Avoids compiler warning.

3 weeks ago [7eb91f4] by Susi Lehtola: <br/> Fix a number of typos in the list of options.<br/>

3 weeks ago [7eb91f4] by Susi Lehtola:
Fix a number of typos in the list of options.

3 weeks ago [5b6e99b] by Laurence Abbott: <br/> Fixes an integer overflow in libdpd<br/>

3 weeks ago [5b6e99b] by Laurence Abbott:
Fixes an integer overflow in libdpd

3 weeks ago [154c46f] by Brandon Bakr: <br/> Removed line continuations from exceptions<br/>

3 weeks ago [154c46f] by Brandon Bakr:
Removed line continuations from exceptions

3 weeks ago [e1e5183] by Justin Turney: <br/> Update LICENSE to permit newer GPL (#684)<br/>

3 weeks ago [e1e5183] by Justin Turney:
Update LICENSE to permit newer GPL (#684)

4 weeks ago [bcc0c4d] by Brandon Bakr: <br/> Added '/' to FISAPT_FSSAPT_FILEPATH<br/>

4 weeks ago [bcc0c4d] by Brandon Bakr:
Added '/' to FISAPT_FSSAPT_FILEPATH

4 weeks ago [39338c2] by Brandon Bakr: <br/> Made F-SAPT script slightly more user-friendly and made fisapt.cc write to fsapt directory<br/>

4 weeks ago [39338c2] by Brandon Bakr:
Made F-SAPT script slightly more user-friendly and made fisapt.cc write to fsapt directory

5 weeks ago [53e752c] by Andy Simmonett: <br/> Add comment about cleaning matrix before diagonalisation<br/>

5 weeks ago [53e752c] by Andy Simmonett:
Add comment about cleaning matrix before diagonalisation

5 weeks ago [1756ad7] by Andy Simmonett: <br/> Clean matrix before diagonalisation in OrientationMgr<br/>

5 weeks ago [1756ad7] by Andy Simmonett:
Clean matrix before diagonalisation in OrientationMgr

6 weeks ago [3e691f9] by Lori A. Burns: <br/> Records tag for v1.1rc1<br/>

6 weeks ago [3e691f9] by Lori A. Burns:
Records tag for v1.1rc1

6 weeks ago [6db9b1f] by Lori A. Burns: <br/> v1.1rc1<br/>

6 weeks ago [6db9b1f] by Lori A. Burns:
v1.1rc1

6 weeks ago [cbee32b] by Andy Simmonett: <br/> Fixes pcmsolver/scf for py3. Moves source for libefp upstream.<br/>

6 weeks ago [cbee32b] by Andy Simmonett:
Fixes pcmsolver/scf for py3. Moves source for libefp upstream.

6 weeks ago [51a4871] by Lori A. Burns: <br/> Fix test for non-Lebedev numbers in dft_spherical_points value<br/>

6 weeks ago [51a4871] by Lori A. Burns:
Fix test for non-Lebedev numbers in dft_spherical_points value

6 weeks ago [fc0eb8f] by Roberto Di Remigio: <br/> Update pcmsolver-scf and pcmsolver-dipole tests<br/>

6 weeks ago [fc0eb8f] by Roberto Di Remigio:
Update pcmsolver-scf and pcmsolver-dipole tests

6 weeks ago [838e216] by Roberto Di Remigio: <br/> Update PCMSolver to its v1.1.10<br/>

6 weeks ago [838e216] by Roberto Di Remigio:
Update PCMSolver to its v1.1.10

6 weeks ago [bb19307] by Roberto Di Remigio: <br/> Parse PCMSolver input in the scratch directory<br/>

6 weeks ago [bb19307] by Roberto Di Remigio:
Parse PCMSolver input in the scratch directory

6 weeks ago [fab053e] by Lori A. Burns: <br/> Allows more names through the `molecule <name> {...}`, then checks for valid identifiers, introducing actual error msg. Fixes psi4/psi4#650.<br/>

6 weeks ago [fab053e] by Lori A. Burns:
Allows more names through the `molecule {...}`, then checks for valid identifiers, introducing actual error msg. Fixes psi4/psi4#650.

6 weeks ago [4d8717b] by Lori A. Burns: <br/> Expands `psi4 -s` to abspath that Cfour will prefer. Fixes psi4/psi4#669.<br/>

6 weeks ago [4d8717b] by Lori A. Burns:
Expands `psi4 -s` to abspath that Cfour will prefer. Fixes psi4/psi4#669.

6 weeks ago [9d23199] by Lori A. Burns: <br/> Adds minao Br. Update CheMPS2 upstream. Remove Fort checking. Whitelist Cfour parallelism variable.<br/>

6 weeks ago [9d23199] by Lori A. Burns:
Adds minao Br. Update CheMPS2 upstream. Remove Fort checking. Whitelist Cfour parallelism variable.

6 weeks ago [67a655d] by Lori A. Burns: <br/> Switches simint default to avx and documents choices.<br/>

6 weeks ago [67a655d] by Lori A. Burns:
Switches simint default to avx and documents choices.

6 weeks ago [a3c5822] by Lori A. Burns: <br/> Hides extern+Py36 errors by clearing options before closing. Relevant to psi4/psi4#666.<br/>

6 weeks ago [a3c5822] by Lori A. Burns:
Hides extern+Py36 errors by clearing options before closing. Relevant to psi4/psi4#666.

6 weeks ago [33fbc34] by Lori A. Burns: <br/> restrict keyword handling is now handled in simint<br/>

6 weeks ago [33fbc34] by Lori A. Burns:
restrict keyword handling is now handled in simint

6 weeks ago [d7d23e1] by Lori A. Burns: <br/> Ensure AM sought with simint lib and labeled in CM output. Adds simint to pytest.<br/>

6 weeks ago [d7d23e1] by Lori A. Burns:
Ensure AM sought with simint lib and labeled in CM output. Adds simint to pytest.

6 weeks ago [8aa535d] by Lori A. Burns: <br/> Fix uninitialized variable<br/>

6 weeks ago [8aa535d] by Lori A. Burns:
Fix uninitialized variable

6 weeks ago [26066b0] by Lori A. Burns: <br/> Make simint eri a bit more threadsafe<br/>

6 weeks ago [26066b0] by Lori A. Burns:
Make simint eri a bit more threadsafe

6 weeks ago [ea496c7] by Lori A. Burns: <br/> Update to new simint interface. Ports some changes from benchtmp branch<br/>

6 weeks ago [ea496c7] by Lori A. Burns:
Update to new simint interface. Ports some changes from benchtmp branch

6 weeks ago [381b940] by Lori A. Burns: <br/> force a CI run to test gcc6<br/>

6 weeks ago [381b940] by Lori A. Burns:
force a CI run to test gcc6

6 weeks ago [0052d42] by Lori A. Burns: <br/> clean up simint EP after talking with Ben<br/>

6 weeks ago [0052d42] by Lori A. Burns:
clean up simint EP after talking with Ben

6 weeks ago [8418686] by Lori A. Burns: <br/> docs for addons and simint<br/>

6 weeks ago [8418686] by Lori A. Burns:
docs for addons and simint

6 weeks ago [7923f1e] by Lori A. Burns: <br/> get simint compiling, running, testing, as target w/i psi4<br/>

6 weeks ago [7923f1e] by Lori A. Burns:
get simint compiling, running, testing, as target w/i psi4

6 weeks ago [67995fa] by Lori A. Burns: <br/> Fix simint build type<br/>

6 weeks ago [67995fa] by Lori A. Burns:
Fix simint build type

6 weeks ago [002d792] by Lori A. Burns: <br/> Update simint version<br/>

6 weeks ago [002d792] by Lori A. Burns:
Update simint version

6 weeks ago [53a2863] by Lori A. Burns: <br/> Fix some build issues<br/>

6 weeks ago [53a2863] by Lori A. Burns:
Fix some build issues

6 weeks ago [25a6b2c] by Lori A. Burns: <br/> Add simint option to integral_package<br/>

6 weeks ago [25a6b2c] by Lori A. Burns:
Add simint option to integral_package

6 weeks ago [fa0c411] by Lori A. Burns: <br/> Update to a version of simint that isn't broken<br/>

6 weeks ago [fa0c411] by Lori A. Burns:
Update to a version of simint that isn't broken

6 weeks ago [e18c5eb] by Lori A. Burns: <br/> Small cleanup after rebase<br/>

6 weeks ago [e18c5eb] by Lori A. Burns:
Small cleanup after rebase

6 weeks ago [1f042b1] by Lori A. Burns: <br/> Cloning of integral objects<br/>

6 weeks ago [1f042b1] by Lori A. Burns:
Cloning of integral objects

6 weeks ago [1226337] by Lori A. Burns: <br/> Initial work on simint integration<br/>

6 weeks ago [1226337] by Lori A. Burns:
Initial work on simint integration

6 weeks ago [187db2d] by Lori A. Burns: <br/> cc2_rhf_grad: uses run_ccenergy_gradient function in driver instead of select functions<br/>

6 weeks ago [187db2d] by Lori A. Burns:
cc2_rhf_grad: uses run_ccenergy_gradient function in driver instead of select functions

6 weeks ago [04500e4] by Lori A. Burns: <br/> cc2_rhf_grad: fixed redundancies in test_case, driver and upated docs<br/>

6 weeks ago [04500e4] by Lori A. Burns:
cc2_rhf_grad: fixed redundancies in test_case, driver and upated docs

6 weeks ago [3000a83] by Lori A. Burns: <br/> rebased, added test case dirs to CMakelist.txt and removed 3pt formula check<br/>

6 weeks ago [3000a83] by Lori A. Burns:
rebased, added test case dirs to CMakelist.txt and removed 3pt formula check

6 weeks ago [6090f41] by Lori A. Burns: <br/> cc2-rhf grad: added test case and updated docs<br/>

6 weeks ago [6090f41] by Lori A. Burns:
cc2-rhf grad: added test case and updated docs

6 weeks ago [491755e] by Lori A. Burns: <br/> rhf grad working now and added it to driver<br/>

6 weeks ago [491755e] by Lori A. Burns:
rhf grad working now and added it to driver

6 weeks ago [9a079dd] by Lori A. Burns: <br/> built all pieces of cc2 density<br/>

6 weeks ago [9a079dd] by Lori A. Burns:
built all pieces of cc2 density

7 weeks ago [978ab07] by Andy Simmonett: <br/> New keywords for specifying dipole field<br/>

7 weeks ago [978ab07] by Andy Simmonett:
New keywords for specifying dipole field

7 weeks ago [a0be83f] by Andy Simmonett: <br/> Fix MP2 gradient when dipole field is present<br/>

7 weeks ago [a0be83f] by Andy Simmonett:
Fix MP2 gradient when dipole field is present

7 weeks ago [82c6ae5] by Andy Simmonett: <br/> Fix nuclear energies and gradients in dipole field<br/>

7 weeks ago [82c6ae5] by Andy Simmonett:
Fix nuclear energies and gradients in dipole field

7 weeks ago [25bed18] by Andy Simmonett: <br/> Fix findif to handle dipole perturbations<br/>

7 weeks ago [25bed18] by Andy Simmonett:
Fix findif to handle dipole perturbations

7 weeks ago [0e2be8c] by Andy Simmonett: <br/> Add dipole perturbation derivatives to SCF gradients<br/>

7 weeks ago [0e2be8c] by Andy Simmonett:
Add dipole perturbation derivatives to SCF gradients

7 weeks ago [734e498] by Andy Simmonett: <br/> Fix memory allocation size in dipole derivative integrals.<br/>

7 weeks ago [734e498] by Andy Simmonett:
Fix memory allocation size in dipole derivative integrals.