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

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

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

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

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

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

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

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

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

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

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

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

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

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

4 days 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/>

4 days 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.

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

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

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

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

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

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

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

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

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

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

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

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

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

4 days ago [8aa535d] by Lori A. Burns:
Fix uninitialized variable

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

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

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

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

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

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

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

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

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

4 days ago [8418686] by Lori A. Burns:
docs for addons and simint

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

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

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

4 days ago [67995fa] by Lori A. Burns:
Fix simint build type

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

4 days ago [002d792] by Lori A. Burns:
Update simint version

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

4 days ago [53a2863] by Lori A. Burns:
Fix some build issues

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

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

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

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

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

4 days ago [e18c5eb] by Lori A. Burns:
Small cleanup after rebase

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

4 days ago [1f042b1] by Lori A. Burns:
Cloning of integral objects

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

4 days ago [1226337] by Lori A. Burns:
Initial work on simint integration

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

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

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

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

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

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

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

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

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

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

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

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

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

8 days ago [978ab07] by Andy Simmonett:
New keywords for specifying dipole field

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

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

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

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

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

9 days ago [25bed18] by Andy Simmonett:
Fix findif to handle dipole perturbations

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

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

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

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

13 days ago [65febd7] by GitHub: <br/> typo fix periodictable.py<br/>

13 days ago [65febd7] by GitHub:
typo fix periodictable.py

2 weeks ago [9e008aa] by Justin Turney: <br/> Squashes Intel 2016.0.1 (fixes psi4/psi4#660). Permits conda build by Py3. Fixes bad curl commands.<br/>

2 weeks ago [9e008aa] by Justin Turney:
Squashes Intel 2016.0.1 (fixes psi4/psi4#660). Permits conda build by Py3. Fixes bad curl commands.

2 weeks ago [3fc463f] by Justin Turney: <br/> Begone, foul unicode<br/>

2 weeks ago [3fc463f] by Justin Turney:
Begone, foul unicode

2 weeks ago [f112cb0] by Justin Turney: <br/> Fixes typo in mrcc.rst for Matric reference<br/>

2 weeks ago [f112cb0] by Justin Turney:
Fixes typo in mrcc.rst for Matric reference

2 weeks ago [4c3fd2f] by Justin Turney: <br/> Tidies conda versioning file away. Fixes psi4/psi4#656, I hope. Docs plugins from conda.<br/>

2 weeks ago [4c3fd2f] by Justin Turney:
Tidies conda versioning file away. Fixes psi4/psi4#656, I hope. Docs plugins from conda.

2 weeks ago [0bdcf1b] by Justin Turney: <br/> Add output to psiapi.ipynb and suppress running notebook at docs build time<br/>

2 weeks ago [0bdcf1b] by Justin Turney:
Add output to psiapi.ipynb and suppress running notebook at docs build time

2 weeks ago [a57e250] by Justin Turney: <br/> Adapt psi4PluginCache for Linux conda. Supress extern1/2 for Py3.6.<br/>

2 weeks ago [a57e250] by Justin Turney:
Adapt psi4PluginCache for Linux conda. Supress extern1/2 for Py3.6.

3 weeks ago [4a3a3da] by Justin Turney: <br/> Updates MRCC and documentation<br/>

3 weeks ago [4a3a3da] by Justin Turney:
Updates MRCC and documentation

3 weeks ago [b13eeb0] by Justin Turney: <br/> Need to trigger Travis<br/>

3 weeks ago [b13eeb0] by Justin Turney:
Need to trigger Travis

3 weeks ago [b4ecc07] by Justin Turney: <br/> Updates MRCC documentation [ci skip]<br/>

3 weeks ago [b4ecc07] by Justin Turney:
Updates MRCC documentation [ci skip]

3 weeks ago [018c036] by Justin Turney: <br/> Adds test case for ROHF-CCSDT(Q)<br/>

3 weeks ago [018c036] by Justin Turney:
Adds test case for ROHF-CCSDT(Q)

3 weeks ago [de09119] by Justin Turney: <br/> Updates MRCC interface to allow perturbative methods with ROHF reference.<br/>

3 weeks ago [de09119] by Justin Turney:
Updates MRCC interface to allow perturbative methods with ROHF reference.

3 weeks ago [c06f7da] by Andy Simmonett: <br/> Fix shift of 180.npz to scratch as wasn't working for relative execution.<br/>

3 weeks ago [c06f7da] by Andy Simmonett:
Fix shift of 180.npz to scratch as wasn't working for relative execution.

3 weeks ago [aee629a] by Andy Simmonett: <br/> Fixes psi4/psi4#648 without wrongly including system libs.<br/>

3 weeks ago [aee629a] by Andy Simmonett:
Fixes psi4/psi4#648 without wrongly including system libs.

3 weeks ago [17f3386] by Andy Simmonett: <br/> switch namespace sub-directories from random to uuid<br/>

3 weeks ago [17f3386] by Andy Simmonett:
switch namespace sub-directories from random to uuid

3 weeks ago [6811738] by Andy Simmonett: <br/> Fix pcm/dipole, dftd3/version, cfour genbas tests<br/>

3 weeks ago [6811738] by Andy Simmonett:
Fix pcm/dipole, dftd3/version, cfour genbas tests

3 weeks ago [06e465e] by Lori A. Burns: <br/> scf: moves read wavefunction file into scratch directory<br/>

3 weeks ago [06e465e] by Lori A. Burns:
scf: moves read wavefunction file into scratch directory

3 weeks ago [978ef27] by Justin Turney: <br/> Add notes on Cray compiling. Allow basis_helper to not set option.<br/>

3 weeks ago [978ef27] by Justin Turney:
Add notes on Cray compiling. Allow basis_helper to not set option.

3 weeks ago [e43f0d5] by Justin Turney: <br/> Fix basis handling for basis {...} blocks, improve printing and naming and docs, address psi4/psi4#617 and psi4/psi4#43<br/>

3 weeks ago [e43f0d5] by Justin Turney:
Fix basis handling for basis {...} blocks, improve printing and naming and docs, address psi4/psi4#617 and psi4/psi4#43

3 weeks ago [57ac4dc] by GitHub: <br/> Update freq.rst<br/>

3 weeks ago [57ac4dc] by GitHub:
Update freq.rst

3 weeks ago [9f16de0] by Susi Lehtola: <br/> CMake no longer crashes on empty strings, fixes #648.<br/>

3 weeks ago [9f16de0] by Susi Lehtola:
CMake no longer crashes on empty strings, fixes #648.

3 weeks ago [e61c2c2] by Francesco Evangelista: <br/> Eliminated duplicate code.<br/>

3 weeks ago [e61c2c2] by Francesco Evangelista:
Eliminated duplicate code.

3 weeks ago [80b7c36] by Francesco Evangelista: <br/> Fix typo in doc and specify non-mass-weighted/normalized normal modes. Normalizes the normal modes.<br/>

3 weeks ago [80b7c36] by Francesco Evangelista:
Fix typo in doc and specify non-mass-weighted/normalized normal modes. Normalizes the normal modes.

3 weeks ago [b62f521] by Francesco Evangelista: <br/> Added documentation of normal mode visualization.<br/>

3 weeks ago [b62f521] by Francesco Evangelista:
Added documentation of normal mode visualization.

3 weeks ago [50ee5f7] by Francesco Evangelista: <br/> Save normal modes in Molden format.<br/>

3 weeks ago [50ee5f7] by Francesco Evangelista:
Save normal modes in Molden format.

3 weeks ago [81a1a2f] by Francesco Evangelista: <br/> Add a function to save normal modes and geometry after a vibrational analysis for the visualization of normal modes.<br/>

3 weeks ago [81a1a2f] by Francesco Evangelista:
Add a function to save normal modes and geometry after a vibrational analysis for the visualization of normal modes.

3 weeks ago [96d388e] by Francesco Evangelista: <br/> Update freq.rst<br/>

3 weeks ago [96d388e] by Francesco Evangelista:
Update freq.rst

3 weeks ago [f47b2b4] by Francesco Evangelista: <br/> Update freq.rst<br/>

3 weeks ago [f47b2b4] by Francesco Evangelista:
Update freq.rst

3 weeks ago [38d3ba1] by Francesco Evangelista: <br/> Added documentation of normal mode visualization.<br/>

3 weeks ago [38d3ba1] by Francesco Evangelista:
Added documentation of normal mode visualization.

3 weeks ago [37d2079] by Francesco Evangelista: <br/> Remove code to save geometry when writing a Molden file.<br/>

3 weeks ago [37d2079] by Francesco Evangelista:
Remove code to save geometry when writing a Molden file.

3 weeks ago [5094267] by Francesco Evangelista: <br/> Save normal modes in Molden format.<br/>

3 weeks ago [5094267] by Francesco Evangelista:
Save normal modes in Molden format.

3 weeks ago [8db08a3] by Francesco Evangelista: <br/> Add a function to save normal modes and geometry after a vibrational analysis for the visualization of normal modes.<br/>

3 weeks ago [8db08a3] by Francesco Evangelista:
Add a function to save normal modes and geometry after a vibrational analysis for the visualization of normal modes.

3 weeks ago [a31ed39] by Justin Turney: <br/> Made changes recommended by dgasmith and loriab.<br/>

3 weeks ago [a31ed39] by Justin Turney:
Made changes recommended by dgasmith and loriab.

3 weeks ago [e5d2aaa] by Justin Turney: <br/> Attempting to fix forking foolishness.<br/>

3 weeks ago [e5d2aaa] by Justin Turney:
Attempting to fix forking foolishness.

3 weeks ago [9ff8b00] by Justin Turney: <br/> Added more comments in rohf-orb-rot test.<br/>

3 weeks ago [9ff8b00] by Justin Turney:
Added more comments in rohf-orb-rot test.

3 weeks ago [901bc36] by Justin Turney: <br/> Added #TEST<br/>

3 weeks ago [901bc36] by Justin Turney:
Added #TEST

3 weeks ago [821ce44] by Justin Turney: <br/> Added test case for dgasmith's orbital rotation code<br/>

3 weeks ago [821ce44] by Justin Turney:
Added test case for dgasmith's orbital rotation code

3 weeks ago [a38bf50] by Justin Turney: <br/> Added more comments in rohf-orb-rot test.<br/>

3 weeks ago [a38bf50] by Justin Turney:
Added more comments in rohf-orb-rot test.

3 weeks ago [ab3fcc5] by Justin Turney: <br/> Added #TEST<br/>

3 weeks ago [ab3fcc5] by Justin Turney:
Added #TEST

3 weeks ago [a321a98] by Justin Turney: <br/> Added test case for dgasmith's orbital rotation code<br/>

3 weeks ago [a321a98] by Justin Turney:
Added test case for dgasmith's orbital rotation code

3 weeks ago [6dfb7ed] by Justin Turney: <br/> Updated memory setting to post-#641 merge.<br/>

3 weeks ago [6dfb7ed] by Justin Turney:
Updated memory setting to post-#641 merge.

3 weeks ago [557564a] by Justin Turney: <br/> few typos and more psiapi options docs<br/>

3 weeks ago [557564a] by Justin Turney:
few typos and more psiapi options docs

3 weeks ago [44559e0] by Justin Turney: <br/> update samples<br/>

3 weeks ago [44559e0] by Justin Turney:
update samples

3 weeks ago [0764bf9] by Justin Turney: <br/> add Dom's psiapi ipynb to docs, adjust tutorials, update for psiapi in general.<br/>

3 weeks ago [0764bf9] by Justin Turney:
add Dom's psiapi ipynb to docs, adjust tutorials, update for psiapi in general.

3 weeks ago [ae7d4b3] by Justin Turney: <br/> PsiAPI tutorial translation<br/>

3 weeks ago [ae7d4b3] by Justin Turney:
PsiAPI tutorial translation

4 weeks ago [dbad67a] by Dominic A. Sirianni: <br/> Changed minmum memory requirement to 250 MiB.<br/>

4 weeks ago [dbad67a] by Dominic A. Sirianni:
Changed minmum memory requirement to 250 MiB.

4 weeks ago [10fa3de] by Lori A. Burns: <br/> set_memory, it is everywhere<br/>

4 weeks ago [10fa3de] by Lori A. Burns:
set_memory, it is everywhere

4 weeks ago [5bf1f3b] by Lori A. Burns: <br/> Corrected mention of core.set_memory() in util.py and sapt6 test.<br/>

4 weeks ago [5bf1f3b] by Lori A. Burns:
Corrected mention of core.set_memory() in util.py and sapt6 test.

4 weeks ago [4fb082e] by Lori A. Burns: <br/> Currently broken. Pushing so Lori and I can debug, pre-rebase.<br/>

4 weeks ago [4fb082e] by Lori A. Burns:
Currently broken. Pushing so Lori and I can debug, pre-rebase.

4 weeks ago [c97ac36] by Lori A. Burns: <br/> tiny little patch<br/>

4 weeks ago [c97ac36] by Lori A. Burns:
tiny little patch

4 weeks ago [90ea771] by Lori A. Burns: <br/> remove all the sub 500 MiB memory settings in tests<br/>

4 weeks ago [90ea771] by Lori A. Burns:
remove all the sub 500 MiB memory settings in tests

4 weeks ago [470f9a1] by Lori A. Burns: <br/> tweak new set_mem. impose 500 MiB min. redirect inputparser to new set_mem. correct mem computations in headers.<br/>

4 weeks ago [470f9a1] by Lori A. Burns:
tweak new set_mem. impose 500 MiB min. redirect inputparser to new set_mem. correct mem computations in headers.

4 weeks ago [b65d640] by Lori A. Burns: <br/> Added EOL character to RE, Py3+ compatible isinstance, outer TypeError<br/>

4 weeks ago [b65d640] by Lori A. Burns:
Added EOL character to RE, Py3+ compatible isinstance, outer TypeError

4 weeks ago [939223a] by Lori A. Burns: <br/> Force signed string argument error, try-except -> if-else block for ValidationError<br/>

4 weeks ago [939223a] by Lori A. Burns:
Force signed string argument error, try-except -> if-else block for ValidationError

4 weeks ago [e91c908] by Lori A. Burns: <br/> Added return of memory_amount, fixed spacing, revised case handling<br/>

4 weeks ago [e91c908] by Lori A. Burns:
Added return of memory_amount, fixed spacing, revised case handling

4 weeks ago [d2e969c] by Lori A. Burns: <br/> Style cleanup on set_memory() function, added exception handling.<br/>

4 weeks ago [d2e969c] by Lori A. Burns:
Style cleanup on set_memory() function, added exception handling.

4 weeks ago [1af56d2] by Lori A. Burns: <br/> Adds functionality to set_memory() to accept strings (with units) as input.<br/>

4 weeks ago [1af56d2] by Lori A. Burns:
Adds functionality to set_memory() to accept strings (with units) as input.

4 weeks ago [dcc5b64] by Daniel Smith: <br/> DF-MP2: Put energies in variables_ so that they are available in Python<br/>

4 weeks ago [dcc5b64] by Daniel Smith:
DF-MP2: Put energies in variables_ so that they are available in Python

4 weeks ago [747543c] by Andy Simmonett: <br/> remove old fixed plugins. move templated plugins to tests/.<br/>

4 weeks ago [747543c] by Andy Simmonett:
remove old fixed plugins. move templated plugins to tests/.