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31 hours 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/>

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

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

31 hours ago [3fc463f] by Justin Turney:
Begone, foul unicode

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

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

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

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

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

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

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

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

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

5 days ago [4a3a3da] by Justin Turney:
Updates MRCC and documentation

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

5 days ago [b13eeb0] by Justin Turney:
Need to trigger Travis

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

5 days ago [b4ecc07] by Justin Turney:
Updates MRCC documentation [ci skip]

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

9 days 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/>

9 days 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

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

9 days ago [57ac4dc] by GitHub:
Update freq.rst

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

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

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

10 days ago [e61c2c2] by Francesco Evangelista:
Eliminated duplicate code.

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

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

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

10 days ago [b62f521] by Francesco Evangelista:
Added documentation of normal mode visualization.

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

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

10 days 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/>

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

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

10 days ago [96d388e] by Francesco Evangelista:
Update freq.rst

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

10 days ago [f47b2b4] by Francesco Evangelista:
Update freq.rst

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

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

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

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

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

10 days ago [5094267] by Francesco Evangelista:
Save normal modes in Molden format.

10 days 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/>

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

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

10 days ago [a31ed39] by Justin Turney:
Made changes recommended by dgasmith and loriab.

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

10 days ago [e5d2aaa] by Justin Turney:
Attempting to fix forking foolishness.

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

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

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

10 days ago [901bc36] by Justin Turney:
Added #TEST

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

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

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

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

10 days ago [ab3fcc5] by Justin Turney: <br/> Added #TEST<br/>

10 days ago [ab3fcc5] by Justin Turney:
Added #TEST

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

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

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

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

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

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

10 days ago [44559e0] by Justin Turney: <br/> update samples<br/>

10 days ago [44559e0] by Justin Turney:
update samples

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

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

10 days ago [ae7d4b3] by Justin Turney: <br/> PsiAPI tutorial translation<br/>

10 days ago [ae7d4b3] by Justin Turney:
PsiAPI tutorial translation

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

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

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

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

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

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

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

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

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

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

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

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

2 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/>

2 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.

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

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

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

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

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

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

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

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

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

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

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

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

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

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

3 weeks ago [a2cd4f8] by Justin Turney: <br/> Optexit and pytest (#638)<br/>

3 weeks ago [a2cd4f8] by Justin Turney:
Optexit and pytest (#638)

3 weeks ago [4e8c34a] by Andy Simmonett: <br/> Plugin: Fixes OMP error in DFMP2 template<br/>

3 weeks ago [4e8c34a] by Andy Simmonett:
Plugin: Fixes OMP error in DFMP2 template

3 weeks ago [313c247] by Andy Simmonett: <br/> OpenMP: Protects Psi threads if OMP is not installed.<br/>

3 weeks ago [313c247] by Andy Simmonett:
OpenMP: Protects Psi threads if OMP is not installed.

3 weeks ago [66a1c86] by Andy Simmonett: <br/> Updated SCF tstart/stop printing<br/>

3 weeks ago [66a1c86] by Andy Simmonett:
Updated SCF tstart/stop printing

3 weeks ago [fc30c89] by Andy Simmonett: <br/> Nbody: No longer prints to stdout<br/>

3 weeks ago [fc30c89] by Andy Simmonett:
Nbody: No longer prints to stdout

3 weeks ago [82036ee] by Andy Simmonett: <br/> CI: Fixes nat_orb test case after new orbital rotation code<br/>

3 weeks ago [82036ee] by Andy Simmonett:
CI: Fixes nat_orb test case after new orbital rotation code

3 weeks ago [3cf23b0] by Andy Simmonett: <br/> NumPy: compare_arrays tolerance was positive not 10^-digit<br/>

3 weeks ago [3cf23b0] by Andy Simmonett:
NumPy: compare_arrays tolerance was positive not 10^-digit

3 weeks ago [1dbbfe9] by Andy Simmonett: <br/> Molden: Kills of writeNO in favor of plain writes<br/>

3 weeks ago [1dbbfe9] by Andy Simmonett:
Molden: Kills of writeNO in favor of plain writes

3 weeks ago [056aef4] by Andy Simmonett: <br/> Threading: Cleans up fnocc and dfmp2 threading data<br/>

3 weeks ago [056aef4] by Andy Simmonett:
Threading: Cleans up fnocc and dfmp2 threading data

3 weeks ago [7703195] by Andy Simmonett: <br/> Threading: Deprecates omp_max_threads in favor of P::e for thread info.<br/>

3 weeks ago [7703195] by Andy Simmonett:
Threading: Deprecates omp_max_threads in favor of P::e for thread info.

3 weeks ago [108eaab] by Andy Simmonett: <br/> Molden: writeNO wants the transformer, not the rotated orbitals<br/>

3 weeks ago [108eaab] by Andy Simmonett:
Molden: writeNO wants the transformer, not the rotated orbitals

3 weeks ago [8bead57] by Andy Simmonett: <br/> Mints: MintsHelper now uses P::e nthreads<br/>

3 weeks ago [8bead57] by Andy Simmonett:
Mints: MintsHelper now uses P::e nthreads

3 weeks ago [81294db] by Andy Simmonett: <br/> Mints: Fixes vector norm<br/>

3 weeks ago [81294db] by Andy Simmonett:
Mints: Fixes vector norm

3 weeks ago [f10de68] by Andy Simmonett: <br/> Export: Adds the remaining Wavefunction exports and some docstrings<br/>

3 weeks ago [f10de68] by Andy Simmonett:
Export: Adds the remaining Wavefunction exports and some docstrings

3 weeks ago [02f8ec0] by Andy Simmonett: <br/> Threads more of the matrix and vector classes<br/>

3 weeks ago [02f8ec0] by Andy Simmonett:
Threads more of the matrix and vector classes

3 weeks ago [b55fb4d] by Andy Simmonett: <br/> Mints: Threads OneBodySOInts by computing AO and then transforming<br/>

3 weeks ago [b55fb4d] by Andy Simmonett:
Mints: Threads OneBodySOInts by computing AO and then transforming

3 weeks ago [49dbb5e] by Andy Simmonett: <br/> Mints: MintsHelper OneBodyAOInts are now threaded<br/>

3 weeks ago [49dbb5e] by Andy Simmonett:
Mints: MintsHelper OneBodyAOInts are now threaded

3 weeks ago [982c958] by Andy Simmonett: <br/> Moves around Python export to help balance things out<br/>

3 weeks ago [982c958] by Andy Simmonett:
Moves around Python export to help balance things out

3 weeks ago [b8e75ec] by GitHub: <br/> Updates CodeCov YAML. Skips percentage checks for now.<br/>

3 weeks ago [b8e75ec] by GitHub:
Updates CodeCov YAML. Skips percentage checks for now.

3 weeks ago [e63fa60] by Justin Turney: <br/> Add missing include. (#633)<br/>

3 weeks ago [e63fa60] by Justin Turney:
Add missing include. (#633)

3 weeks ago [bc2d116] by Lori A. Burns: <br/> reconcile PRs. pytest tests install as-is, not rebuild.<br/>

3 weeks ago [bc2d116] by Lori A. Burns:
reconcile PRs. pytest tests install as-is, not rebuild.

3 weeks ago [3cfe33c] by Lori A. Burns: <br/> let's not actually require pytest<br/>

3 weeks ago [3cfe33c] by Lori A. Burns:
let's not actually require pytest

3 weeks ago [124b097] by Lori A. Burns: <br/> more pytest-ing. add 3c smoke test.<br/>

3 weeks ago [124b097] by Lori A. Burns:
more pytest-ing. add 3c smoke test.

3 weeks ago [89a3f30] by Lori A. Burns: <br/> reorganize bin/psi4 options. fix running psi4.test() every time.<br/>

3 weeks ago [89a3f30] by Lori A. Burns:
reorganize bin/psi4 options. fix running psi4.test() every time.

3 weeks ago [7514e2b] by Lori A. Burns: <br/> add ``psi4 --test``. mostly trigger a CI.<br/>

3 weeks ago [7514e2b] by Lori A. Burns:
add ``psi4 --test``. mostly trigger a CI.

3 weeks ago [d24b2b1] by Lori A. Burns: <br/> sys fix. and another hdf5 detection fix.<br/>

3 weeks ago [d24b2b1] by Lori A. Burns:
sys fix. and another hdf5 detection fix.

3 weeks ago [2d2f01d] by Lori A. Burns: <br/> try to fix py2<br/>

3 weeks ago [2d2f01d] by Lori A. Burns:
try to fix py2

3 weeks ago [00fcabb] by Lori A. Burns: <br/> ``psi4.test()`` is a thing. psi4 can cope with indep and addon tests in psiapi mode.<br/>

3 weeks ago [00fcabb] by Lori A. Burns:
``psi4.test()`` is a thing. psi4 can cope with indep and addon tests in psiapi mode.

3 weeks ago [58362ec] by Lori A. Burns: <br/> revive cfour to the tune of three test cases<br/>

3 weeks ago [58362ec] by Lori A. Burns:
revive cfour to the tune of three test cases

3 weeks ago [64e3c1c] by Lori A. Burns: <br/> pytest on addons, the tests<br/>

3 weeks ago [64e3c1c] by Lori A. Burns:
pytest on addons, the tests

3 weeks ago [df62a9e] by Lori A. Burns: <br/> enable complete options reset<br/>

3 weeks ago [df62a9e] by Lori A. Burns:
enable complete options reset

3 weeks ago [2a0c5ee] by Lori A. Burns: <br/> filter comm from psi4.geom, psiapi-path arg, adapt compare_ fns for pytest, doc some AM for psi4/psi4#628<br/>

3 weeks ago [2a0c5ee] by Lori A. Burns:
filter comm from psi4.geom, psiapi-path arg, adapt compare_ fns for pytest, doc some AM for psi4/psi4#628

3 weeks ago [529d48a] by Lori A. Burns: <br/> start pytest. migrate threading test to pytest.<br/>

3 weeks ago [529d48a] by Lori A. Burns:
start pytest. migrate threading test to pytest.

3 weeks ago [1725087] by Lori A. Burns: <br/> get_/set_num_threads from core, add printing, no more wrapper<br/>

3 weeks ago [1725087] by Lori A. Burns:
get_/set_num_threads from core, add printing, no more wrapper

3 weeks ago [0b09141] by Lori A. Burns: <br/> threading, scratch, misc. fixes, esp. for PsiAPI<br/>

3 weeks ago [0b09141] by Lori A. Burns:
threading, scratch, misc. fixes, esp. for PsiAPI

3 weeks ago [bc5fbba] by Justin Turney: <br/> physconst rationalization (#632)<br/>

3 weeks ago [bc5fbba] by Justin Turney:
physconst rationalization (#632)

4 weeks ago [2388a5a] by Lori A. Burns: <br/> hf-3c and pbeh-3c docs and general propagation<br/>

4 weeks ago [2388a5a] by Lori A. Burns:
hf-3c and pbeh-3c docs and general propagation

4 weeks ago [cc8c106] by Lori A. Burns: <br/> gcp: validate hf-3c, adapt for py3, auto bas<br/>

4 weeks ago [cc8c106] by Lori A. Burns:
gcp: validate hf-3c, adapt for py3, auto bas

4 weeks ago [ef2c4be] by Lori A. Burns: <br/> rename minitests to smoketests<br/>

4 weeks ago [ef2c4be] by Lori A. Burns:
rename minitests to smoketests

4 weeks ago [2e97eef] by Lori A. Burns: <br/> mods to run pbeh-3c after rebase<br/>

4 weeks ago [2e97eef] by Lori A. Burns:
mods to run pbeh-3c after rebase

4 weeks ago [8587b91] by Lori A. Burns: <br/> allow compare_values() to deal with non-integer threshold<br/>

4 weeks ago [8587b91] by Lori A. Burns:
allow compare_values() to deal with non-integer threshold

4 weeks ago [ae74537] by Lori A. Burns: <br/> minix and def2-msvp basis sets for 3c methods<br/>

4 weeks ago [ae74537] by Lori A. Burns:
minix and def2-msvp basis sets for 3c methods