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

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

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

7 days ago [b111cc9] by :
Added skip_timers functions to sad.cc.

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

7 days ago [3105049] by :
Implemented skip_timer functions to help avoid timer clutter.

11 days ago [e7bb9a3] by tyzhang1993: <br/> Modified key passing by reference in timer.<br/>

11 days ago [e7bb9a3] by tyzhang1993:
Modified key passing by reference in timer.

11 days ago [df084d7] by tyzhang1993: <br/> Changed timer output number to static %10.3f.<br/>

11 days ago [df084d7] by tyzhang1993:
Changed timer output number to static %10.3f.

12 days ago [6ce7cd3] by tyzhang1993: <br/> cleaned up parallel timer code.<br/>

12 days ago [6ce7cd3] by tyzhang1993:
cleaned up parallel timer code.

13 days ago [a7463a9] by tyzhang1993: <br/> Changed implementation and interface of parallel timer<br/>

13 days ago [a7463a9] by tyzhang1993:
Changed implementation and interface of parallel timer

2 weeks ago [cb8c03f] by : <br/> Modifying parallel timer algorithm<br/>

2 weeks ago [cb8c03f] by :
Modifying parallel timer algorithm

2 weeks ago [10e1cee] by Daniel Smith: <br/> Make `std::fabs` and `std::abs` explicit. stability.cc one fixes the sapt7 problem.<br/>

2 weeks ago [10e1cee] by Daniel Smith:
Make `std::fabs` and `std::abs` explicit. stability.cc one fixes the sapt7 problem.

2 weeks ago [aef0ddf] by Daniel Smith: <br/> Alter cc-pvtz-minao basis to _not_ have outer P-shell for alkali and alkali earth. Add K & Ca from Cici/Molpro<br/>

2 weeks ago [aef0ddf] by Daniel Smith:
Alter cc-pvtz-minao basis to _not_ have outer P-shell for alkali and alkali earth. Add K & Ca from Cici/Molpro

2 weeks ago [45f4c42] by Daniel Smith: <br/> Add conda package section to obtaining quiz and docs<br/>

2 weeks ago [45f4c42] by Daniel Smith:
Add conda package section to obtaining quiz and docs

2 weeks ago [ec9ad97] by Daniel Smith: <br/> Replace `using namespace std;` with explicit `std::`. sapt7 Ind currently broken.<br/>

2 weeks ago [ec9ad97] by Daniel Smith:
Replace `using namespace std;` with explicit `std::`. sapt7 Ind currently broken.

2 weeks ago [8531449] by Daniel Smith: <br/> np: Adds a script to check for cyclic dependencies in the NumPy array interface<br/>

2 weeks ago [8531449] by Daniel Smith:
np: Adds a script to check for cyclic dependencies in the NumPy array interface

2 weeks ago [3b74bd2] by Daniel Smith: <br/> Mints: Adds a benchmark test<br/>

2 weeks ago [3b74bd2] by Daniel Smith:
Mints: Adds a benchmark test

2 weeks ago [a775832] by Daniel Smith: <br/> SCF: Adds a general coverage test<br/>

2 weeks ago [a775832] by Daniel Smith:
SCF: Adds a general coverage test

2 weeks ago [5981f70] by Daniel Smith: <br/> XC: Removes deprecated utility function<br/>

2 weeks ago [5981f70] by Daniel Smith:
XC: Removes deprecated utility function

2 weeks ago [252ee58] by Daniel Smith: <br/> DFJK: Adds a J, K, and wK Disk test<br/>

2 weeks ago [252ee58] by Daniel Smith:
DFJK: Adds a J, K, and wK Disk test

2 weeks ago [5f01bb0] by Daniel Smith: <br/> DFT: Deprecates unused Lebedev constructor<br/>

2 weeks ago [5f01bb0] by Daniel Smith:
DFT: Deprecates unused Lebedev constructor

2 weeks ago [ca83fff] by Daniel Smith: <br/> CIWave: Adds several coverage tests<br/>

2 weeks ago [ca83fff] by Daniel Smith:
CIWave: Adds several coverage tests

2 weeks ago [e3a7b5c] by Daniel Smith: <br/> CIWave: Adds Python test to hit more bindings<br/>

2 weeks ago [e3a7b5c] by Daniel Smith:
CIWave: Adds Python test to hit more bindings

2 weeks ago [96a5408] by : <br/> Modified format of timer number to 4 significant figures<br/>

2 weeks ago [96a5408] by :
Modified format of timer number to 4 significant figures

2 weeks ago [3dc70e9] by Ashutosh Kumar: <br/> updated names and energies of all wfns in dfocc/manager.cc<br/>

2 weeks ago [3dc70e9] by Ashutosh Kumar:
updated names and energies of all wfns in dfocc/manager.cc

2 weeks ago [1beda8e] by Ashutosh Kumar: <br/> updated name and energy ccsd(t) wfn<br/>

2 weeks ago [1beda8e] by Ashutosh Kumar:
updated name and energy ccsd(t) wfn

2 weeks ago [2869443] by : <br/> Modified output alignment algorithm.<br/>

2 weeks ago [2869443] by :
Modified output alignment algorithm.

2 weeks ago [7168540] by : <br/> Solved merge issue on parallel printer.<br/>

2 weeks ago [7168540] by :
Solved merge issue on parallel printer.

2 weeks ago [ebf60af] by : <br/> Changed arg type from const char* to std::string.<br/>

2 weeks ago [ebf60af] by :
Changed arg type from const char* to std::string.

2 weeks ago [c5db08a] by tyzhang1993: <br/> Modified description of timer.cc<br/>

2 weeks ago [c5db08a] by tyzhang1993:
Modified description of timer.cc

2 weeks ago [eb028e8] by tyzhang1993: <br/> Modified format of output to 80 columns. Formated code.<br/>

2 weeks ago [eb028e8] by tyzhang1993:
Modified format of output to 80 columns. Formated code.

3 weeks ago [f513e93] by Ashutosh Kumar: <br/> removed unnecessary header<br/>

3 weeks ago [f513e93] by Ashutosh Kumar:
removed unnecessary header

3 weeks ago [a0f1ce9] by Ashutosh Kumar: <br/> updated energies and names for ccsd wfns now returns ccsd and cepa wfns in fnocc<br/>

3 weeks ago [a0f1ce9] by Ashutosh Kumar:
updated energies and names for ccsd wfns now returns ccsd and cepa wfns in fnocc

3 weeks ago [e3b66d6] by Ashutosh Kumar: <br/> modified names of coefficients and orbital energies in hf, copying a matrix/vector copies the name as well now<br/>

3 weeks ago [e3b66d6] by Ashutosh Kumar:
modified names of coefficients and orbital energies in hf, copying a matrix/vector copies the name as well now

3 weeks ago [b84fad4] by Ashutosh Kumar: <br/> Ca_ is not reset now for future use<br/>

3 weeks ago [b84fad4] by Ashutosh Kumar:
Ca_ is not reset now for future use

3 weeks ago [e416afe] by Ashutosh Kumar: <br/> modified names of orbital energies and coefficients in fchk undid my earlier changes in df-mp2<br/>

3 weeks ago [e416afe] by Ashutosh Kumar:
modified names of orbital energies and coefficients in fchk undid my earlier changes in df-mp2

3 weeks ago [f1b5dd6] by Ashutosh Kumar: <br/> cleaned up and updated names of wfns<br/>

3 weeks ago [f1b5dd6] by Ashutosh Kumar:
cleaned up and updated names of wfns

3 weeks ago [8c53bd6] by Ashutosh Kumar: <br/> prevents change in Ca_ and epsilon_a in dfmp2<br/>

3 weeks ago [8c53bd6] by Ashutosh Kumar:
prevents change in Ca_ and epsilon_a in dfmp2

3 weeks ago [d63e619] by Ashutosh Kumar: <br/> updated Mp2 energy for occ and dfocc wfns<br/>

3 weeks ago [d63e619] by Ashutosh Kumar:
updated Mp2 energy for occ and dfocc wfns

3 weeks ago [a725aa8] by Ashutosh Kumar: <br/> updated energy of df-mp2 wavefunction<br/>

3 weeks ago [a725aa8] by Ashutosh Kumar:
updated energy of df-mp2 wavefunction

3 weeks ago [f670cdb] by Francesco Evangelista: <br/> Add YAPF file.<br/>

3 weeks ago [f670cdb] by Francesco Evangelista:
Add YAPF file.

3 weeks ago [63d4952] by Francesco Evangelista: <br/> Template clang-format style.<br/>

3 weeks ago [63d4952] by Francesco Evangelista:
Template clang-format style.

3 weeks ago [c1e0f7a] by Daniel Smith: <br/> Outstream: Now always flushes on print call.<br/>

3 weeks ago [c1e0f7a] by Daniel Smith:
Outstream: Now always flushes on print call.

3 weeks ago [d9b2176] by Daniel Smith: <br/> NumPy: Remove deprecated warning<br/>

3 weeks ago [d9b2176] by Daniel Smith:
NumPy: Remove deprecated warning

3 weeks ago [af66677] by Daniel Smith: <br/> NumPy reworks Python side interface to correctly handle references<br/>

3 weeks ago [af66677] by Daniel Smith:
NumPy reworks Python side interface to correctly handle references

3 weeks ago [2f22bfc] by Daniel Smith: <br/> NumPy: Builds views directly from pybind11 with correct reference handling<br/>

3 weeks ago [2f22bfc] by Daniel Smith:
NumPy: Builds views directly from pybind11 with correct reference handling

3 weeks ago [0fdaebd] by GitHub: <br/> Update numpy_helper.py<br/>

3 weeks ago [0fdaebd] by GitHub:
Update numpy_helper.py

3 weeks ago [36f7494] by GitHub: <br/> Update numpy_helper.py<br/>

3 weeks ago [36f7494] by GitHub:
Update numpy_helper.py

3 weeks ago [315f7ac] by GitHub: <br/> Update numpy_helper.py<br/>

3 weeks ago [315f7ac] by GitHub:
Update numpy_helper.py

3 weeks ago [3d47c3d] by tyzhang1993: <br/> Implemented nested timer.<br/>

3 weeks ago [3d47c3d] by tyzhang1993:
Implemented nested timer.

4 weeks ago [d619d6b] by tyzhang1993: <br/> Rewritten timer structures by classes<br/>

4 weeks ago [d619d6b] by tyzhang1993:
Rewritten timer structures by classes

4 weeks ago [d03040e] by Andy Simmonett: <br/> Make basisset constructor a static core.so function<br/>

4 weeks ago [d03040e] by Andy Simmonett:
Make basisset constructor a static core.so function

4 weeks ago [06820a5] by Andy Simmonett: <br/> Add missing header to DFOCC<br/>

4 weeks ago [06820a5] by Andy Simmonett:
Add missing header to DFOCC

4 weeks ago [45ed43c] by Andy Simmonett: <br/> Add missing header to ECPInt<br/>

4 weeks ago [45ed43c] by Andy Simmonett:
Add missing header to ECPInt

4 weeks ago [b118df3] by Andy Simmonett: <br/> Remove pybind from Libmints<br/>

4 weeks ago [b118df3] by Andy Simmonett:
Remove pybind from Libmints

4 weeks ago [fced175] by Lori A. Burns: <br/> Cleanup: fix last CheMPS2 problems<br/>

4 weeks ago [fced175] by Lori A. Burns:
Cleanup: fix last CheMPS2 problems

4 weeks ago [1470b01] by Daniel Smith: <br/> Cleanup: Disallow << to outfile, use outfile->stream()<br/>

4 weeks ago [1470b01] by Daniel Smith:
Cleanup: Disallow << to outfile, use outfile->stream()

4 weeks ago [064814b] by Daniel Smith: <br/> SCF: Fixes singlet UHF/CUHF issue, closes #738<br/>

4 weeks ago [064814b] by Daniel Smith:
SCF: Fixes singlet UHF/CUHF issue, closes #738

4 weeks ago [60c0277] by Daniel Smith: <br/> Cleanup: Adds char* writter to the outfile object<br/>

4 weeks ago [60c0277] by Daniel Smith:
Cleanup: Adds char* writter to the outfile object

5 weeks ago [8a02d40] by Lori A. Burns: <br/> Adds a few more headers for addon interfaces<br/>

5 weeks ago [8a02d40] by Lori A. Burns:
Adds a few more headers for addon interfaces

5 weeks ago [cfa4293] by Daniel Smith: <br/> Cleanup: Header and more EXTERN expansion<br/>

5 weeks ago [cfa4293] by Daniel Smith:
Cleanup: Header and more EXTERN expansion

5 weeks ago [ab083e6] by Daniel Smith: <br/> Cleanup: EXTERN super hack by binding to core object<br/>

5 weeks ago [ab083e6] by Daniel Smith:
Cleanup: EXTERN super hack by binding to core object

5 weeks ago [b44482b] by Daniel Smith: <br/> Cleanup: Minor %zu changes<br/>

5 weeks ago [b44482b] by Daniel Smith:
Cleanup: Minor %zu changes

5 weeks ago [4388a57] by Daniel Smith: <br/> Cleanup: unsigned long -> size_t<br/>

5 weeks ago [4388a57] by Daniel Smith:
Cleanup: unsigned long -> size_t

5 weeks ago [84ab434] by Daniel Smith: <br/> Cleanup: Fixes up process headers and format<br/>

5 weeks ago [84ab434] by Daniel Smith:
Cleanup: Fixes up process headers and format

5 weeks ago [b9995bf] by Daniel Smith: <br/> Cleanup: Prevents many outfile instances from being built<br/>

5 weeks ago [b9995bf] by Daniel Smith:
Cleanup: Prevents many outfile instances from being built

5 weeks ago [3dcd5ab] by Daniel Smith: <br/> Cleanup: Small header fixup pass for compilation<br/>

5 weeks ago [3dcd5ab] by Daniel Smith:
Cleanup: Small header fixup pass for compilation

5 weeks ago [3dece38] by Daniel Smith: <br/> Cleanup: ULI -> size_t<br/>

5 weeks ago [3dece38] by Daniel Smith:
Cleanup: ULI -> size_t

5 weeks ago [bd9b136] by Daniel Smith: <br/> Cleanup: unsigned int -> size_t conversion<br/>

5 weeks ago [bd9b136] by Daniel Smith:
Cleanup: unsigned int -> size_t conversion

5 weeks ago [495d888] by Daniel Smith: <br/> Cleanup: unsigned long int -> size_t<br/>

5 weeks ago [495d888] by Daniel Smith:
Cleanup: unsigned long int -> size_t

5 weeks ago [e24cc48] by Daniel Smith: <br/> Cleanup: removed BIGINT in favor of size_t<br/>

5 weeks ago [e24cc48] by Daniel Smith:
Cleanup: removed BIGINT in favor of size_t

5 weeks ago [ae97357] by Daniel Smith: <br/> Cleanup: Removes pybind11 from the Molecule class<br/>

5 weeks ago [ae97357] by Daniel Smith:
Cleanup: Removes pybind11 from the Molecule class

5 weeks ago [2ff9025] by Daniel Smith: <br/> Cleanup: Fixes up new Matrix.from_list setting for driver<br/>

5 weeks ago [2ff9025] by Daniel Smith:
Cleanup: Fixes up new Matrix.from_list setting for driver

5 weeks ago [8597d6a] by Daniel Smith: <br/> Cleanup: Fixes up plugin template after pybind changes<br/>

5 weeks ago [8597d6a] by Daniel Smith:
Cleanup: Fixes up plugin template after pybind changes

5 weeks ago [c511691] by Daniel Smith: <br/> Cleanup: Replaces Matrix.set(list) with from_list on the matrix object<br/>

5 weeks ago [c511691] by Daniel Smith:
Cleanup: Replaces Matrix.set(list) with from_list on the matrix object

5 weeks ago [ed3ceca] by Daniel Smith: <br/> Cleanup: Pulls pybind11 out to effectively just the export functions<br/>

5 weeks ago [ed3ceca] by Daniel Smith:
Cleanup: Pulls pybind11 out to effectively just the export functions

5 weeks ago [a50048e] by Daniel Smith: <br/> Cleanup: Reworks NumPy interface<br/>

5 weeks ago [a50048e] by Daniel Smith:
Cleanup: Reworks NumPy interface

5 weeks ago [b6f9554] by Daniel Smith: <br/> Cleanup: Fixes shared_ptr inheritance error in liboptions<br/>

5 weeks ago [b6f9554] by Daniel Smith:
Cleanup: Fixes shared_ptr inheritance error in liboptions

5 weeks ago [9a52fa4] by Daniel Smith: <br/> fixup: weird template issue<br/>

5 weeks ago [9a52fa4] by Daniel Smith:
fixup: weird template issue

5 weeks ago [a09bba3] by Daniel Smith: <br/> Cleanup: Removes pybind11 from matrix and vector classes<br/>

5 weeks ago [a09bba3] by Daniel Smith:
Cleanup: Removes pybind11 from matrix and vector classes

5 weeks ago [ee14952] by Daniel Smith: <br/> Cleanup: Adds cmath to several libraries after unlinking<br/>

5 weeks ago [ee14952] by Daniel Smith:
Cleanup: Adds cmath to several libraries after unlinking

5 weeks ago [070f627] by Daniel Smith: <br/> Cleanup: Remove libparallel folder, shifts to libpsi4util<br/>

5 weeks ago [070f627] by Daniel Smith:
Cleanup: Remove libparallel folder, shifts to libpsi4util

5 weeks ago [13051c1] by Daniel Smith: <br/> Cleanup: Removes unused psi4util functions<br/>

5 weeks ago [13051c1] by Daniel Smith:
Cleanup: Removes unused psi4util functions

5 weeks ago [d12eae2] by Daniel Smith: <br/> Cleanup: libpsi4util headers<br/>

5 weeks ago [d12eae2] by Daniel Smith:
Cleanup: libpsi4util headers

5 weeks ago [0e99b9c] by Daniel Smith: <br/> run_psi: Prevents a foolish plugin option combination<br/>

5 weeks ago [0e99b9c] by Daniel Smith:
run_psi: Prevents a foolish plugin option combination

5 weeks ago [6bb8bab] by Daniel Smith: <br/> Cleanup: updates plugin headers<br/>

5 weeks ago [6bb8bab] by Daniel Smith:
Cleanup: updates plugin headers

5 weeks ago [d099f4e] by Daniel Smith: <br/> Add missing headers, increase print buffer<br/>

5 weeks ago [d099f4e] by Daniel Smith:
Add missing headers, increase print buffer

5 weeks ago [09eabfd] by Daniel Smith: <br/> Cleanup: Finishes out header cleanup<br/>

5 weeks ago [09eabfd] by Daniel Smith:
Cleanup: Finishes out header cleanup

5 weeks ago [f0ba113] by Daniel Smith: <br/> Cleanup: Halfway mark on header cleanup<br/>

5 weeks ago [f0ba113] by Daniel Smith:
Cleanup: Halfway mark on header cleanup

5 weeks ago [afb909a] by Daniel Smith: <br/> Cleanup: Rewrite PsiOutStream to not use templates<br/>

5 weeks ago [afb909a] by Daniel Smith:
Cleanup: Rewrite PsiOutStream to not use templates

5 weeks ago [7073796] by Daniel Smith: <br/> Cleanup: Fixes previous compile errors<br/>

5 weeks ago [7073796] by Daniel Smith:
Cleanup: Fixes previous compile errors

5 weeks ago [be233dd] by Daniel Smith: <br/> Cleanup: outfile->printf is now much faster<br/>

5 weeks ago [be233dd] by Daniel Smith:
Cleanup: outfile->printf is now much faster

5 weeks ago [f0cbb22] by Daniel Smith: <br/> Cleanup: LibParallel classes<br/>

5 weeks ago [f0cbb22] by Daniel Smith:
Cleanup: LibParallel classes

5 weeks ago [5eb620b] by Daniel Smith: <br/> Cleanup: Removed unused IWL functions<br/>

5 weeks ago [5eb620b] by Daniel Smith:
Cleanup: Removed unused IWL functions

5 weeks ago [d2ce145] by Daniel Smith: <br/> Cleanup: Removes libciomr ddot<br/>

5 weeks ago [d2ce145] by Daniel Smith:
Cleanup: Removes libciomr ddot

5 weeks ago [e96120b] by Daniel Smith: <br/> Cleanup: Removes libciomr-mmult<br/>

5 weeks ago [e96120b] by Daniel Smith:
Cleanup: Removes libciomr-mmult

5 weeks ago [7316742] by Daniel Smith: <br/> Cleanup: Removes unused matrix and vector functions<br/>

5 weeks ago [7316742] by Daniel Smith:
Cleanup: Removes unused matrix and vector functions

5 weeks ago [4ea9514] by Daniel Smith: <br/> Cleanup: Minor cleanup pass to Molecule header<br/>

5 weeks ago [4ea9514] by Daniel Smith:
Cleanup: Minor cleanup pass to Molecule header

5 weeks ago [b1d70ce] by Daniel Smith: <br/> Mints: allows access to lowercase variables<br/>

5 weeks ago [b1d70ce] by Daniel Smith:
Mints: allows access to lowercase variables

5 weeks ago [3251cb0] by Daniel Smith: <br/> Mints: Cleans up the Wavefunction object<br/>

5 weeks ago [3251cb0] by Daniel Smith:
Mints: Cleans up the Wavefunction object

5 weeks ago [deb1788] by Thomas More Sexton: <br/> Updated citation and description for PBE0<br/>

5 weeks ago [deb1788] by Thomas More Sexton:
Updated citation and description for PBE0

5 weeks ago [8b5f365] by Lori A. Burns: <br/> Fix up basis processing for Cfour after psi4/psi4#734<br/>

5 weeks ago [8b5f365] by Lori A. Burns:
Fix up basis processing for Cfour after psi4/psi4#734

5 weeks ago [62eefad] by Francesco Evangelista: <br/> Add throw if SOMCSCF object is not allocated.<br/>

5 weeks ago [62eefad] by Francesco Evangelista:
Add throw if SOMCSCF object is not allocated.