news       |       manual       |       developers       |       downloads

Psi4Education     |     contacts     |     history     |     user forum

Subscribe to the Psi4 commit log

GitHub Feed


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

8 days ago [efadaad] by GitHub:
Much misc (#770)

10 days ago [2384e63] by adabbott: <br/> fixed typo<br/>

10 days ago [2384e63] by adabbott:
fixed typo

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

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

11 days ago [65592ce] by GitHub: <br/> Fixes weird spacing<br/>

11 days ago [65592ce] by GitHub:
Fixes weird spacing

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

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

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

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

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

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

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

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

13 days 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/>

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

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

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

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

3 weeks ago [b111cc9] by :
Added skip_timers functions to sad.cc.

3 weeks 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/>

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

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

3 weeks ago [3105049] by :
Implemented skip_timer functions to help avoid timer clutter.

3 weeks ago [f510460] by Adam Abbott: <br/> fixed one typo<br/>

3 weeks ago [f510460] by Adam Abbott:
fixed one typo

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

3 weeks ago [14d492c] by Adam Abbott:
final docstring additions

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

3 weeks ago [1c9e596] by Adam Abbott:
cleaned up file and edited

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

3 weeks ago [e26ed64] by Adam Abbott:
minor edit to one docstring

3 weeks ago [d542d85] by Adam Abbott: <br/> finished export_mints docstrings<br/>

3 weeks ago [d542d85] by Adam Abbott:
finished export_mints docstrings

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

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

3 weeks ago [69acc6e] by Adam Abbott: <br/> commented out a bunch of things until it compiled. the problem was setting py::args to matrix objects. slowly will decomment things<br/>

3 weeks ago [69acc6e] by Adam Abbott:
commented out a bunch of things until it compiled. the problem was setting py::args to matrix objects. slowly will decomment things

3 weeks ago [deeb0c0] by Adam Abbott: <br/> fixed all typos, now just have to fix the py::arg with psi4 matrix object issue<br/>

3 weeks ago [deeb0c0] by Adam Abbott:
fixed all typos, now just have to fix the py::arg with psi4 matrix object issue

3 weeks ago [8f22c9a] by Adam Abbott: <br/> fixed some typos<br/>

3 weeks ago [8f22c9a] by Adam Abbott:
fixed some typos

3 weeks ago [636abf8] by Adam Abbott: <br/> added a few more docstrings<br/>

3 weeks ago [636abf8] by Adam Abbott:
added a few more docstrings

3 weeks ago [4554e6f] by Adam Abbott: <br/> docstrings 99% complete for export_mints.cc<br/>

3 weeks ago [4554e6f] by Adam Abbott:
docstrings 99% complete for export_mints.cc

3 weeks ago [9bde621] by Adam Abbott: <br/> finished mintshelper docstrings<br/>

3 weeks ago [9bde621] by Adam Abbott:
finished mintshelper docstrings

3 weeks ago [3bc54b6] by Adam Abbott: <br/> finished integral factory docstrings<br/>

3 weeks ago [3bc54b6] by Adam Abbott:
finished integral factory docstrings

3 weeks ago [1cb8078] by Adam Abbott: <br/> still writing export_mints docstrings<br/>

3 weeks ago [1cb8078] by Adam Abbott:
still writing export_mints docstrings

3 weeks ago [6e0dfc5] by Adam Abbott: <br/> edited docstrings of export_mints<br/>

3 weeks ago [6e0dfc5] by Adam Abbott:
edited docstrings of export_mints

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

3 weeks ago [e7bb9a3] by tyzhang1993:
Modified key passing by reference in timer.

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

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

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

4 weeks ago [6ce7cd3] by tyzhang1993:
cleaned up parallel timer code.

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

4 weeks ago [a7463a9] by tyzhang1993:
Changed implementation and interface of parallel timer

4 weeks ago [8237365] by Adam Abbott: <br/> Added docstrings to functions in export_mints.cc<br/>

4 weeks ago [8237365] by Adam Abbott:
Added docstrings to functions in export_mints.cc

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

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

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

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

4 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/>

4 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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

4 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/>

4 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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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