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18 hours ago [ef28cae] by Lori A. Burns: <br/> Update samples<br/>

18 hours ago [ef28cae] by Lori A. Burns:
Update samples

3 days ago [17b16a2] by Lori A. Burns: <br/> Update sphinx conf for external sphinx pkgs, new names<br/>

3 days ago [17b16a2] by Lori A. Burns:
Update sphinx conf for external sphinx pkgs, new names

3 days ago [92b4c55] by Lori A. Burns: <br/> Remove astropy autoapi, cloud theme (both others) and psi theme (ours) from repo<br/>

3 days ago [92b4c55] by Lori A. Burns:
Remove astropy autoapi, cloud theme (both others) and psi theme (ours) from repo

3 weeks ago [0552ab8] by schiebermc: <br/> rebased to upstream<br/>

3 weeks ago [0552ab8] by schiebermc:
rebased to upstream

3 weeks ago [19ac4d7] by schiebermc: <br/> DF_Helper: updates psi4numpy/dfmp2/input.dat<br/>

3 weeks ago [19ac4d7] by schiebermc:
DF_Helper: updates psi4numpy/dfmp2/input.dat

3 weeks ago [92d894d] by schiebermc: <br/> DF_Helper: updates unit tests<br/>

3 weeks ago [92d894d] by schiebermc:
DF_Helper: updates unit tests

3 weeks ago [66f8fce] by schiebermc: <br/> DF_Helper: fixes header typo<br/>

3 weeks ago [66f8fce] by schiebermc:
DF_Helper: fixes header typo

3 weeks ago [921670d] by schiebermc: <br/> DF_Helper: updates Doxygen formatting<br/>

3 weeks ago [921670d] by schiebermc:
DF_Helper: updates Doxygen formatting

3 weeks ago [dafa4e8] by schiebermc: <br/> DF_Helper: flattened namespace and employed make_shared<br/>

3 weeks ago [dafa4e8] by schiebermc:
DF_Helper: flattened namespace and employed make_shared

3 weeks ago [1c27de8] by schiebermc: <br/> DF_Helper: fixes tranpose_disk logic<br/>

3 weeks ago [1c27de8] by schiebermc:
DF_Helper: fixes tranpose_disk logic

3 weeks ago [ac2319a] by schiebermc: <br/> DF_Helper: updated timers in df_helper.cc and changed types in dfmp2 plugin template<br/>

3 weeks ago [ac2319a] by schiebermc:
DF_Helper: updated timers in df_helper.cc and changed types in dfmp2 plugin template

3 weeks ago [9fa4912] by schiebermc: <br/> DF_Helper: converted blocking variable types in soscf.cc<br/>

3 weeks ago [9fa4912] by schiebermc:
DF_Helper: converted blocking variable types in soscf.cc

3 weeks ago [d153b30] by schiebermc: <br/> DF_Helper: converted blocking variable types in fisapt.cc<br/>

3 weeks ago [d153b30] by schiebermc:
DF_Helper: converted blocking variable types in fisapt.cc

3 weeks ago [42879bf] by schiebermc: <br/> DF_Helper: converted blocking variable types in usapt.cc<br/>

3 weeks ago [42879bf] by schiebermc:
DF_Helper: converted blocking variable types in usapt.cc

3 weeks ago [94c7c9b] by schiebermc: <br/> rolls back and updates tranpose_disk in df_helper.cc<br/>

3 weeks ago [94c7c9b] by schiebermc:
rolls back and updates tranpose_disk in df_helper.cc

3 weeks ago [22176cf] by schiebermc: <br/> DF_Helper: moved unit tests, updated dfmp2 plugin template<br/>

3 weeks ago [22176cf] by schiebermc:
DF_Helper: moved unit tests, updated dfmp2 plugin template

3 weeks ago [19e643f] by schiebermc: <br/> DF_Helper: enhanced indexing syntax<br/>

3 weeks ago [19e643f] by schiebermc:
DF_Helper: enhanced indexing syntax

3 weeks ago [56749b7] by schiebermc: <br/> DF_Helper: clang-format beautification<br/>

3 weeks ago [56749b7] by schiebermc:
DF_Helper: clang-format beautification

3 weeks ago [21e42fd] by schiebermc: <br/> Destroys thce everywhere<br/>

3 weeks ago [21e42fd] by schiebermc:
Destroys thce everywhere

3 weeks ago [7a2149e] by schiebermc: <br/> DF_Helper: altered prints to outfile<br/>

3 weeks ago [7a2149e] by schiebermc:
DF_Helper: altered prints to outfile

3 weeks ago [c8a300f] by schiebermc: <br/> DF_Helper: reset df_helper options in detci/ints.cc<br/>

3 weeks ago [c8a300f] by schiebermc:
DF_Helper: reset df_helper options in detci/ints.cc

3 weeks ago [a043e03] by schiebermc: <br/> DF_Helper: updated detci/ints.cc and usapt0.cc<br/>

3 weeks ago [a043e03] by schiebermc:
DF_Helper: updated detci/ints.cc and usapt0.cc

3 weeks ago [bd3a1b3] by schiebermc: <br/> DF_Helper: rebased and updated libthce linking<br/>

3 weeks ago [bd3a1b3] by schiebermc:
DF_Helper: rebased and updated libthce linking

3 weeks ago [591b8f4] by schiebermc: <br/> DF_Helper: Updated blocking and on-disk AO building scheme<br/>

3 weeks ago [591b8f4] by schiebermc:
DF_Helper: Updated blocking and on-disk AO building scheme

3 weeks ago [641a450] by schiebermc: <br/> DF_Helper: cleanup prints, some logic<br/>

3 weeks ago [641a450] by schiebermc:
DF_Helper: cleanup prints, some logic

3 weeks ago [fe87551] by schiebermc: <br/> DF_Helper: Replaces DFERI in fsapt and usapt<br/>

3 weeks ago [fe87551] by schiebermc:
DF_Helper: Replaces DFERI in fsapt and usapt

3 weeks ago [cf064a9] by schiebermc: <br/> DF_Helper: Replaced DFERI with DFH in F-SAPT<br/>

3 weeks ago [cf064a9] by schiebermc:
DF_Helper: Replaced DFERI with DFH in F-SAPT

3 weeks ago [6d60e72] by schiebermc: <br/> DF_Helper: Replaces DFERI with DFH in SAPT-DFT<br/>

3 weeks ago [6d60e72] by schiebermc:
DF_Helper: Replaces DFERI with DFH in SAPT-DFT

3 weeks ago [575a562] by schiebermc: <br/> DF_Helper: working MCSCF and DFEP2 with updates.<br/>

3 weeks ago [575a562] by schiebermc:
DF_Helper: working MCSCF and DFEP2 with updates.

3 weeks ago [4ce4dfb] by schiebermc: <br/> DF_Helper: added direct 'pqQ' builds<br/>

3 weeks ago [4ce4dfb] by schiebermc:
DF_Helper: added direct 'pqQ' builds

3 weeks ago [172de59] by schiebermc: <br/> DF_Helper: MCSCSF works with DFH<br/>

3 weeks ago [172de59] by schiebermc:
DF_Helper: MCSCSF works with DFH

3 weeks ago [bebb621] by schiebermc: <br/> DF_Helper: hooking into MCSCF<br/>

3 weeks ago [bebb621] by schiebermc:
DF_Helper: hooking into MCSCF

3 weeks ago [1575edb] by schiebermc: <br/> DF_Helper: added a build function<br/>

3 weeks ago [1575edb] by schiebermc:
DF_Helper: added a build function

3 weeks ago [f9d3a56] by schiebermc: <br/> DF_Helper: replaced DFERI with DFH in DFEP2<br/>

3 weeks ago [f9d3a56] by schiebermc:
DF_Helper: replaced DFERI with DFH in DFEP2

3 weeks ago [402be99] by schiebermc: <br/> fixed export_fock.cc<br/>

3 weeks ago [402be99] by schiebermc:
fixed export_fock.cc

3 weeks ago [d4b9d52] by schiebermc: <br/> cleaned export_fock.cc<br/>

3 weeks ago [d4b9d52] by schiebermc:
cleaned export_fock.cc

3 weeks ago [ab2f71c] by schiebermc: <br/> reduced memory for in-core symmetric builds<br/>

3 weeks ago [ab2f71c] by schiebermc:
reduced memory for in-core symmetric builds

3 weeks ago [d4ff013] by schiebermc: <br/> symmetric J builds<br/>

3 weeks ago [d4ff013] by schiebermc:
symmetric J builds

3 weeks ago [adb8316] by schiebermc: <br/> reduced setup time<br/>

3 weeks ago [adb8316] by schiebermc:
reduced setup time

3 weeks ago [54e9271] by schiebermc: <br/> switched license header on df_helper files<br/>

3 weeks ago [54e9271] by schiebermc:
switched license header on df_helper files

3 weeks ago [c034ee1] by schiebermc: <br/> merged df_helper updates<br/>

3 weeks ago [c034ee1] by schiebermc:
merged df_helper updates

4 weeks ago [7145d8d] by Lori A. Burns: <br/> Add efp and Efield ints to mintshelper. tidy some deriv args.<br/>

4 weeks ago [7145d8d] by Lori A. Burns:
Add efp and Efield ints to mintshelper. tidy some deriv args.

4 weeks ago [fa8124f] by Lori A. Burns: <br/> Fix ECP basissets, counter, AM lookup<br/>

4 weeks ago [fa8124f] by Lori A. Burns:
Fix ECP basissets, counter, AM lookup

4 weeks ago [59de5b8] by Lori A. Burns: <br/> Fill in Ga-Kr 6-31G, 6-31G*, 6-31G**<br/>

4 weeks ago [59de5b8] by Lori A. Burns:
Fill in Ga-Kr 6-31G, 6-31G*, 6-31G**

4 weeks ago [8103b78] by Lori A. Burns: <br/> Fix Ca pCV5Z & add pwCV5Z, both from Peterson site<br/>

4 weeks ago [8103b78] by Lori A. Burns:
Fix Ca pCV5Z & add pwCV5Z, both from Peterson site

4 weeks ago [26886f1] by David Sherrill: <br/> Add additional, intro-level documentation to basis set storage and processing<br/>

4 weeks ago [26886f1] by David Sherrill:
Add additional, intro-level documentation to basis set storage and processing

5 weeks ago [3da8cb2] by GitHub: <br/> temporarily Bypass psi4/psi4#782 `props2` test until forcible orientation reconsidered<br/>

5 weeks ago [3da8cb2] by GitHub:
temporarily Bypass psi4/psi4#782 `props2` test until forcible orientation reconsidered

5 weeks ago [000704d] by Lori A. Burns: <br/> Cover all exponent sizes writing GENBAS<br/>

5 weeks ago [000704d] by Lori A. Burns:
Cover all exponent sizes writing GENBAS

5 weeks ago [5967394] by Lori A. Burns: <br/> p4c4: allow v. tight fns, format ESTATE_SYM & DROPMO, return sad_frac_occ to F<br/>

5 weeks ago [5967394] by Lori A. Burns:
p4c4: allow v. tight fns, format ESTATE_SYM & DROPMO, return sad_frac_occ to F

5 weeks ago [418d579] by Lori A. Burns: <br/> Change sad_frac_occ to true default, 4 tests failing<br/>

5 weeks ago [418d579] by Lori A. Burns:
Change sad_frac_occ to true default, 4 tests failing

5 weeks ago [33d4bf2] by Lori A. Burns: <br/> Revert -lmkl_rt -liomp5 -fno-openmp until I properly teach it to find compiler libs<br/>

5 weeks ago [33d4bf2] by Lori A. Burns:
Revert -lmkl_rt -liomp5 -fno-openmp until I properly teach it to find compiler libs

5 weeks ago [602a5b1] by David Sherrill: <br/> Clarify custom basis sets in manual; update basis set notes regarding an upcoming fix for Ca atom cc-pCV5Z<br/>

5 weeks ago [602a5b1] by David Sherrill:
Clarify custom basis sets in manual; update basis set notes regarding an upcoming fix for Ca atom cc-pCV5Z

5 weeks ago [d64260a] by Thomas More Sexton: <br/> put irrep_labels() back in export_mints<br/>

5 weeks ago [d64260a] by Thomas More Sexton:
put irrep_labels() back in export_mints

5 weeks ago [1590b7a] by Thomas More Sexton: <br/> Updated HF::print_orbitals()<br/>

5 weeks ago [1590b7a] by Thomas More Sexton:
Updated HF::print_orbitals()

5 weeks ago [05ef855] by Thomas More Sexton: <br/> Removed code I had previously commented out<br/>

5 weeks ago [05ef855] by Thomas More Sexton:
Removed code I had previously commented out

5 weeks ago [e8e6110] by Thomas More Sexton: <br/> Removed unneeded wrapper<br/>

5 weeks ago [e8e6110] by Thomas More Sexton:
Removed unneeded wrapper

5 weeks ago [23b5344] by Thomas More Sexton: <br/> Set up irrep_labels() to return the correct point group in form of std::vector<std::string><br/>

5 weeks ago [23b5344] by Thomas More Sexton:
Set up irrep_labels() to return the correct point group in form of std::vector

6 weeks ago [37d80ed] by Thomas More Sexton: <br/> Replaced char** with std::vector<std::string> for Molecule::irrep_labels(). Updated all methods that used irrep_labels(). Compiles with no errors<br/>

6 weeks ago [37d80ed] by Thomas More Sexton:
Replaced char** with std::vector for Molecule::irrep_labels(). Updated all methods that used irrep_labels(). Compiles with no errors

6 weeks ago [a669f9e] by Dominic A. Sirianni: <br/> Updates interfrag_tight kwarg in read_options<br/>

6 weeks ago [a669f9e] by Dominic A. Sirianni:
Updates interfrag_tight kwarg in read_options

7 weeks ago [45cfd55] by Dominic A. Sirianni: <br/> Updates keyword to dis-engage from GAU_TIGHT<br/>

7 weeks ago [45cfd55] by Dominic A. Sirianni:
Updates keyword to dis-engage from GAU_TIGHT

7 weeks ago [4af84c1] by Dominic A. Sirianni: <br/> FIX: Corrects typo of if -> else if<br/>

7 weeks ago [4af84c1] by Dominic A. Sirianni:
FIX: Corrects typo of if -> else if

7 weeks ago [1395fe0] by Dom Sirianni: <br/> ENH: Adds conv thresh for supermolec complex opt<br/>

7 weeks ago [1395fe0] by Dom Sirianni:
ENH: Adds conv thresh for supermolec complex opt

7 weeks ago [9877c55] by Justin Turney: <br/> Adds pragma diagnostic macros for clang<br/>

7 weeks ago [9877c55] by Justin Turney:
Adds pragma diagnostic macros for clang

7 weeks ago [c73e1f6] by Daniel Smith: <br/> Fixes codecov yml ignore files<br/>

7 weeks ago [c73e1f6] by Daniel Smith:
Fixes codecov yml ignore files

8 weeks ago [0588220] by Daniel Smith: <br/> mol: Adds check for EFP atoms<br/>

8 weeks ago [0588220] by Daniel Smith:
mol: Adds check for EFP atoms

9 weeks ago [a61c341] by Daniel Smith: <br/> util: Minor cleanup to sapt and geometry util<br/>

9 weeks ago [a61c341] by Daniel Smith:
util: Minor cleanup to sapt and geometry util

9 weeks ago [0f197df] by Daniel Smith: <br/> opt: updates a test to prevent a conflict<br/>

9 weeks ago [0f197df] by Daniel Smith:
opt: updates a test to prevent a conflict

9 weeks ago [43a68ca] by Daniel Smith: <br/> mol: Slighty safer molecule and geometry() construction<br/>

9 weeks ago [43a68ca] by Daniel Smith:
mol: Slighty safer molecule and geometry() construction

9 weeks ago [5c0b2ff] by Daniel Smith: <br/> export: FittedSlaterCorrelationFactor holder class fix<br/>

9 weeks ago [5c0b2ff] by Daniel Smith:
export: FittedSlaterCorrelationFactor holder class fix

9 weeks ago [9fd84be] by Daniel Smith: <br/> Mol: slightly more robust cart detection, adds shift test<br/>

9 weeks ago [9fd84be] by Daniel Smith:
Mol: slightly more robust cart detection, adds shift test

9 weeks ago [02e01ae] by Daniel Smith: <br/> SCF: Fixes HF3C gradients<br/>

9 weeks ago [02e01ae] by Daniel Smith:
SCF: Fixes HF3C gradients

9 weeks ago [3f0fc6b] by Daniel Smith: <br/> SAPT: Can now use midbonds<br/>

9 weeks ago [3f0fc6b] by Daniel Smith:
SAPT: Can now use midbonds

9 weeks ago [62d8a6d] by Daniel Smith: <br/> SCF: symmetrizes Hessian<br/>

9 weeks ago [62d8a6d] by Daniel Smith:
SCF: symmetrizes Hessian

9 weeks ago [ce9c3b3] by Daniel Smith: <br/> Cov: Adds MintsHelper (weak) tests<br/>

9 weeks ago [ce9c3b3] by Daniel Smith:
Cov: Adds MintsHelper (weak) tests

9 weeks ago [d7362c4] by Daniel Smith: <br/> Timer: Reworks V and DIIS timer printing<br/>

9 weeks ago [d7362c4] by Daniel Smith:
Timer: Reworks V and DIIS timer printing

9 weeks ago [32ddcbd] by Daniel Smith: <br/> Mol: Freezes the molecular geomtry when setting a variable in cartesian space<br/>

9 weeks ago [32ddcbd] by Daniel Smith:
Mol: Freezes the molecular geomtry when setting a variable in cartesian space

9 weeks ago [26dfe34] by Daniel Smith: <br/> DIIS: Now cleans up files correctly, fixes small scf bug<br/>

9 weeks ago [26dfe34] by Daniel Smith:
DIIS: Now cleans up files correctly, fixes small scf bug

9 weeks ago [d34546c] by Daniel Smith: <br/> LR: Removes odd bug in SCF response without OE prop, simplifies code<br/>

9 weeks ago [d34546c] by Daniel Smith:
LR: Removes odd bug in SCF response without OE prop, simplifies code

9 weeks ago [61c8701] by Daniel Smith: <br/> XC: Fixes up GGA UKS response and adds test<br/>

9 weeks ago [61c8701] by Daniel Smith:
XC: Fixes up GGA UKS response and adds test

9 weeks ago [27438d1] by Daniel Smith: <br/> XC: Work towards the UKS XC derivative kernel<br/>

9 weeks ago [27438d1] by Daniel Smith:
XC: Work towards the UKS XC derivative kernel

9 weeks ago [4a0f624] by Daniel Smith: <br/> CIWave: Removes extraneous DIIS class<br/>

9 weeks ago [4a0f624] by Daniel Smith:
CIWave: Removes extraneous DIIS class

9 weeks ago [efadaad] by GitHub: <br/> Much misc (#770)<br/>

9 weeks ago [efadaad] by GitHub:
Much misc (#770)

9 weeks ago [2384e63] by adabbott: <br/> fixed typo<br/>

9 weeks ago [2384e63] by adabbott:
fixed typo

9 weeks ago [57b61da] by adabbott: <br/> fixed typos, added more detail to print_out function everywhere that it appears<br/>

9 weeks ago [57b61da] by adabbott:
fixed typos, added more detail to print_out function everywhere that it appears

9 weeks ago [65592ce] by GitHub: <br/> Fixes weird spacing<br/>

9 weeks ago [65592ce] by GitHub:
Fixes weird spacing

9 weeks ago [ef887f3] by Brandon Bakr: <br/> Prints warning message if only active fragment detected<br/>

9 weeks ago [ef887f3] by Brandon Bakr:
Prints warning message if only active fragment detected

9 weeks ago [7931fe5] by Brandon Bakr: <br/> Added test case for cast-up + DFT-D<br/>

9 weeks ago [7931fe5] by Brandon Bakr:
Added test case for cast-up + DFT-D

9 weeks ago [3361a34] by Brandon Bakr: <br/> set_variables -> set_variable, allows basis_guess to be used with -D<br/>

9 weeks ago [3361a34] by Brandon Bakr:
set_variables -> set_variable, allows basis_guess to be used with -D

9 weeks ago [98e0db2] by Psinet for mac: <br/> Allow plugin template for Mac+Gnu<br/>

9 weeks ago [98e0db2] by Psinet for mac:
Allow plugin template for Mac+Gnu

9 weeks ago [86c5803] by Psinet for mac: <br/> Link iomp5 for gnu and clang compilers when using MKL, fixing RT error on Mac with Gnu+MKL.<br/>

9 weeks ago [86c5803] by Psinet for mac:
Link iomp5 for gnu and clang compilers when using MKL, fixing RT error on Mac with Gnu+MKL.

9 weeks ago [694536c] by Andy Simmonett: <br/> Require py27 in cmake, update samples<br/>

9 weeks ago [694536c] by Andy Simmonett:
Require py27 in cmake, update samples

2 months ago [b111cc9] by : <br/> Added skip_timers functions to sad.cc.<br/>

2 months ago [b111cc9] by :
Added skip_timers functions to sad.cc.

2 months ago [b4cfd32] by Adam Abbott: <br/> clarified is_pure docstring, added orbital type labels to IntegralFactory functions, switched labels on ThreeCenterOverlap compute_shell to alphabetical<br/>

2 months ago [b4cfd32] by Adam Abbott:
clarified is_pure docstring, added orbital type labels to IntegralFactory functions, switched labels on ThreeCenterOverlap compute_shell to alphabetical

2 months ago [3105049] by : <br/> Implemented skip_timer functions to help avoid timer clutter.<br/>

2 months ago [3105049] by :
Implemented skip_timer functions to help avoid timer clutter.

2 months ago [f510460] by Adam Abbott: <br/> fixed one typo<br/>

2 months ago [f510460] by Adam Abbott:
fixed one typo

2 months ago [14d492c] by Adam Abbott: <br/> final docstring additions<br/>

2 months ago [14d492c] by Adam Abbott:
final docstring additions

2 months ago [1c9e596] by Adam Abbott: <br/> cleaned up file and edited<br/>

2 months ago [1c9e596] by Adam Abbott:
cleaned up file and edited

2 months ago [e26ed64] by Adam Abbott: <br/> minor edit to one docstring<br/>

2 months ago [e26ed64] by Adam Abbott:
minor edit to one docstring

2 months ago [d542d85] by Adam Abbott: <br/> finished export_mints docstrings<br/>

2 months ago [d542d85] by Adam Abbott:
finished export_mints docstrings

2 months ago [0587db4] by Adam Abbott: <br/> currently compiling, still much left to uncomment<br/>

2 months ago [0587db4] by Adam Abbott:
currently compiling, still much left to uncomment