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12 days ago [a2e2d72] by Lori A. Burns: <br/> PLUG: snsmp2 tested now as conda pkg<br/>

12 days ago [a2e2d72] by Lori A. Burns:
PLUG: snsmp2 tested now as conda pkg

12 days ago [e1e4288] by Lori A. Burns: <br/> CI: finally, a lead. snsmp2 needs scipy<br/>

12 days ago [e1e4288] by Lori A. Burns:
CI: finally, a lead. snsmp2 needs scipy

12 days ago [9a88e71] by Lori A. Burns: <br/> CI: local repo w/more printing<br/>

12 days ago [9a88e71] by Lori A. Burns:
CI: local repo w/more printing

12 days ago [c72e958] by Lori A. Burns: <br/> CI: switch to packaged snsmp2<br/>

12 days ago [c72e958] by Lori A. Burns:
CI: switch to packaged snsmp2

2 weeks ago [d44cc31] by Lori A. Burns: <br/> Tighten down compare_cubes testing<br/>

2 weeks ago [d44cc31] by Lori A. Burns:
Tighten down compare_cubes testing

2 weeks ago [67070ec] by Lori A. Burns: <br/> Updates cube reference files generated with right grid and high convcrit<br/>

2 weeks ago [67070ec] by Lori A. Burns:
Updates cube reference files generated with right grid and high convcrit

2 weeks ago [5462535] by Lori A. Burns: <br/> Fix malicious bug where intel/gnu were rounding to diff grid sizes, thus the cubefiles were stringly different<br/>

2 weeks ago [5462535] by Lori A. Burns:
Fix malicious bug where intel/gnu were rounding to diff grid sizes, thus the cubefiles were stringly different

2 weeks ago [704b6e4] by Daniel Smith: <br/> DFT: Screws down tols on VV10 component test<br/>

2 weeks ago [704b6e4] by Daniel Smith:
DFT: Screws down tols on VV10 component test

2 weeks ago [c63c589] by Daniel Smith: <br/> DFT: Fix VV10 timer error and quickens test<br/>

2 weeks ago [c63c589] by Daniel Smith:
DFT: Fix VV10 timer error and quickens test

2 weeks ago [2084e95] by Lori A. Burns: <br/> CI: try conda gau2grid. desperate seeking snsmp2 procedures<br/>

2 weeks ago [2084e95] by Lori A. Burns:
CI: try conda gau2grid. desperate seeking snsmp2 procedures

2 weeks ago [8407296] by Lori A. Burns: <br/> CI: how can you be silently failing to add to procedures, snsmp2?<br/>

2 weeks ago [8407296] by Lori A. Burns:
CI: how can you be silently failing to add to procedures, snsmp2?

2 weeks ago [f83f1c7] by Lori A. Burns: <br/> CI: ok, it's building invisibly but not appending to procedures?<br/>

2 weeks ago [f83f1c7] by Lori A. Burns:
CI: ok, it's building invisibly but not appending to procedures?

2 weeks ago [023418c] by Lori A. Burns: <br/> CI: more variations to get snsmp2 building on travis<br/>

2 weeks ago [023418c] by Lori A. Burns:
CI: more variations to get snsmp2 building on travis

2 weeks ago [648d121] by Lori A. Burns: <br/> CI: fix error printing. try to fix snsmp2 not building.<br/>

2 weeks ago [648d121] by Lori A. Burns:
CI: fix error printing. try to fix snsmp2 not building.

2 weeks ago [14409a4] by Lori A. Burns: <br/> PLUG: repoint snsmp2 upstream, add plugins to travis<br/>

2 weeks ago [14409a4] by Lori A. Burns:
PLUG: repoint snsmp2 upstream, add plugins to travis

2 weeks ago [1a00394] by Lori A. Burns: <br/> PLUG: re-point v2rdm upstream, adjust test to vtight conv thresholds<br/>

2 weeks ago [1a00394] by Lori A. Burns:
PLUG: re-point v2rdm upstream, adjust test to vtight conv thresholds

2 weeks ago [bb1300c] by Lori A. Burns: <br/> Get snsmp2 docs building<br/>

2 weeks ago [bb1300c] by Lori A. Burns:
Get snsmp2 docs building

2 weeks ago [f0b9852] by Lori A. Burns: <br/> Move snsmp2 source to desres. Add version handling to FindPythonModule.<br/>

2 weeks ago [f0b9852] by Lori A. Burns:
Move snsmp2 source to desres. Add version handling to FindPythonModule.

2 weeks ago [3479bf2] by Lori A. Burns: <br/> Remove duplicate testing from test_np_views.<br/>

2 weeks ago [3479bf2] by Lori A. Burns:
Remove duplicate testing from test_np_views.

2 weeks ago [da500d8] by Lori A. Burns: <br/> Add first downstream module, sns-mp2<br/>

2 weeks ago [da500d8] by Lori A. Burns:
Add first downstream module, sns-mp2

2 weeks ago [2fbe748] by Lori A. Burns: <br/> Add cmake and pytest testing for snsmp2<br/>

2 weeks ago [2fbe748] by Lori A. Burns:
Add cmake and pytest testing for snsmp2

2 weeks ago [f599c70] by Lori A. Burns: <br/> DOC: explains building psi with local/dev addon lib<br/>

2 weeks ago [f599c70] by Lori A. Burns:
DOC: explains building psi with local/dev addon lib

2 weeks ago [9c97994] by Lori A. Burns: <br/> Fixes test_np_views to run w/pytest conditional on memory_profiler<br/>

2 weeks ago [9c97994] by Lori A. Burns:
Fixes test_np_views to run w/pytest conditional on memory_profiler

3 weeks ago [053c358] by Roberto Di Remigio: <br/> Search for pre-installed PCMSolver v1.1.10<br/>

3 weeks ago [053c358] by Roberto Di Remigio:
Search for pre-installed PCMSolver v1.1.10

3 weeks ago [cd9f6fe] by Roberto Di Remigio: <br/> Update PCMSolver to its 1.1.11 version<br/>

3 weeks ago [cd9f6fe] by Roberto Di Remigio:
Update PCMSolver to its 1.1.11 version

3 weeks ago [bdad2b9] by Roberto Di Remigio: <br/> Add warning to pcm_helper docstring<br/>

3 weeks ago [bdad2b9] by Roberto Di Remigio:
Add warning to pcm_helper docstring

3 weeks ago [5c37af6] by Roberto Di Remigio: <br/> Get back to CWD after parsing PCM section<br/>

3 weeks ago [5c37af6] by Roberto Di Remigio:
Get back to CWD after parsing PCM section

3 weeks ago [9bde136] by Jonathon Misiewicz: <br/> Tweak tight IRC test case, test documentation.<br/>

3 weeks ago [9bde136] by Jonathon Misiewicz:
Tweak tight IRC test case, test documentation.

3 weeks ago [92da2d4] by Jonathon Misiewicz: <br/> Documentation for adding test cases.<br/>

3 weeks ago [92da2d4] by Jonathon Misiewicz:
Documentation for adding test cases.

3 weeks ago [91fa8c1] by Jonathon Misiewicz: <br/> Tight TS test case.<br/>

3 weeks ago [91fa8c1] by Jonathon Misiewicz:
Tight TS test case.

3 weeks ago [cd9b215] by Jonathon Misiewicz: <br/> Fixed #859, #860, IRC bugs with tight TS<br/>

3 weeks ago [cd9b215] by Jonathon Misiewicz:
Fixed #859, #860, IRC bugs with tight TS

3 weeks ago [e42e9ea] by Andy Simmonett: <br/> Get useful info back after optimizer errors (#881)<br/>

3 weeks ago [e42e9ea] by Andy Simmonett:
Get useful info back after optimizer errors (#881)

3 weeks ago [05cfca7] by Daniel Smith: <br/> DFT: Updates gau2grid to v0.1 and removes CXX flags<br/>

3 weeks ago [05cfca7] by Daniel Smith:
DFT: Updates gau2grid to v0.1 and removes CXX flags

3 weeks ago [59e42a1] by Daniel Smith: <br/> DFT: Moves G2G up to v0.1 beta<br/>

3 weeks ago [59e42a1] by Daniel Smith:
DFT: Moves G2G up to v0.1 beta

3 weeks ago [8841916] by schiebermc: <br/> clean up fsapt.cc edits<br/>

3 weeks ago [8841916] by schiebermc:
clean up fsapt.cc edits

3 weeks ago [5c430b6] by schiebermc: <br/> adds new fsapt tests<br/>

3 weeks ago [5c430b6] by schiebermc:
adds new fsapt tests

3 weeks ago [966771b] by schiebermc: <br/> fixes fsapt bugs<br/>

3 weeks ago [966771b] by schiebermc:
fixes fsapt bugs

4 weeks ago [ff2da58] by Andy Simmonett: <br/> Enable v2rdm_casscf build from psi4. Add tests. (#866)<br/>

4 weeks ago [ff2da58] by Andy Simmonett:
Enable v2rdm_casscf build from psi4. Add tests. (#866)

4 weeks ago [cb2eb48] by Daniel Smith: <br/> DFT: Localized LibXC header<br/>

4 weeks ago [cb2eb48] by Daniel Smith:
DFT: Localized LibXC header

4 weeks ago [1411aba] by Daniel Smith: <br/> DFT: Odd xcfunc header cleanup<br/>

4 weeks ago [1411aba] by Daniel Smith:
DFT: Odd xcfunc header cleanup

4 weeks ago [d50741d] by Daniel Smith: <br/> DFT: Clang-formats v.cc<br/>

4 weeks ago [d50741d] by Daniel Smith:
DFT: Clang-formats v.cc

4 weeks ago [2870faf] by Daniel Smith: <br/> DFT: Cleans up timers in V<br/>

4 weeks ago [2870faf] by Daniel Smith:
DFT: Cleans up timers in V

4 weeks ago [8480180] by Daniel Smith: <br/> DFT: Better aligned blocksize<br/>

4 weeks ago [8480180] by Daniel Smith:
DFT: Better aligned blocksize

4 weeks ago [feaf456] by Daniel Smith: <br/> DFT: Fixes a few more fill/copy issues<br/>

4 weeks ago [feaf456] by Daniel Smith:
DFT: Fixes a few more fill/copy issues

4 weeks ago [315dd73] by Daniel Smith: <br/> DFT: std::ptrdiff_t too annoying to use<br/>

4 weeks ago [315dd73] by Daniel Smith:
DFT: std::ptrdiff_t too annoying to use

4 weeks ago [e266424] by Daniel Smith: <br/> DFT: More gg cleanup of points.cc<br/>

4 weeks ago [e266424] by Daniel Smith:
DFT: More gg cleanup of points.cc

4 weeks ago [2c03e1f] by Daniel Smith: <br/> DFT: Patches up cubeprop for gg changes<br/>

4 weeks ago [2c03e1f] by Daniel Smith:
DFT: Patches up cubeprop for gg changes

4 weeks ago [2412bd4] by Daniel Smith: <br/> update hash for fpic fix<br/>

4 weeks ago [2412bd4] by Daniel Smith:
update hash for fpic fix

4 weeks ago [74b6557] by Daniel Smith: <br/> DFT: Removes explicit gau2grid target link lib<br/>

4 weeks ago [74b6557] by Daniel Smith:
DFT: Removes explicit gau2grid target link lib

4 weeks ago [6613132] by Daniel Smith: <br/> DFT: Passes MAX_AM to gau2grid<br/>

4 weeks ago [6613132] by Daniel Smith:
DFT: Passes MAX_AM to gau2grid

4 weeks ago [d83c074] by Daniel Smith: <br/> DFT: cf's points.cc<br/>

4 weeks ago [d83c074] by Daniel Smith:
DFT: cf's points.cc

4 weeks ago [299aa64] by Daniel Smith: <br/> DFT: libgg needs fPIC flag<br/>

4 weeks ago [299aa64] by Daniel Smith:
DFT: libgg needs fPIC flag

4 weeks ago [f8837b0] by Daniel Smith: <br/> DFT: stops using new in points.cc<br/>

4 weeks ago [f8837b0] by Daniel Smith:
DFT: stops using new in points.cc

4 weeks ago [bb08625] by Daniel Smith: <br/> DFT: Fixes up gg include paths<br/>

4 weeks ago [bb08625] by Daniel Smith:
DFT: Fixes up gg include paths

4 weeks ago [1397ec4] by Daniel Smith: <br/> DFT: Cleansup gg move errors, passing tests<br/>

4 weeks ago [1397ec4] by Daniel Smith:
DFT: Cleansup gg move errors, passing tests

4 weeks ago [d61eb3e] by Daniel Smith: <br/> DFT: Moves first and second deriv collocation to gg<br/>

4 weeks ago [d61eb3e] by Daniel Smith:
DFT: Moves first and second deriv collocation to gg

4 weeks ago [25d68bd] by Daniel Smith: <br/> DFT: Starts switch to libgg<br/>

4 weeks ago [25d68bd] by Daniel Smith:
DFT: Starts switch to libgg

4 weeks ago [e90adf2] by Daniel Smith: <br/> DFT: Some std::fill over memset changes<br/>

4 weeks ago [e90adf2] by Daniel Smith:
DFT: Some std::fill over memset changes

4 weeks ago [07bea43] by Daniel Smith: <br/> Redirect gau2grid toward upstream proper<br/>

4 weeks ago [07bea43] by Daniel Smith:
Redirect gau2grid toward upstream proper

4 weeks ago [551a344] by Daniel Smith: <br/> Add mpmath to travis. Update req dep docs.<br/>

4 weeks ago [551a344] by Daniel Smith:
Add mpmath to travis. Update req dep docs.

4 weeks ago [5f1ce03] by Daniel Smith: <br/> Build gau2grid as required dep<br/>

4 weeks ago [5f1ce03] by Daniel Smith:
Build gau2grid as required dep

4 weeks ago [912859b] by Shannon Houck: <br/> Refined some of the consistency checks in force_soccpi and force_doccpi<br/>

4 weeks ago [912859b] by Shannon Houck:
Refined some of the consistency checks in force_soccpi and force_doccpi

4 weeks ago [9f9128b] by Shannon Houck: <br/> Added checks in force_soccpi and force_doccpi<br/>

4 weeks ago [9f9128b] by Shannon Houck:
Added checks in force_soccpi and force_doccpi

4 weeks ago [3315f94] by GitHub: <br/> Removed set_soccpi and set_doccpi functions<br/>

4 weeks ago [3315f94] by GitHub:
Removed set_soccpi and set_doccpi functions

4 weeks ago [804d59f] by GitHub: <br/> Update descriptions of force_soccpi and force_doccpi<br/>

4 weeks ago [804d59f] by GitHub:
Update descriptions of force_soccpi and force_doccpi

4 weeks ago [9db0f45] by Shannon Houck: <br/> Updated the documentation for force_soccpi<br/>

4 weeks ago [9db0f45] by Shannon Houck:
Updated the documentation for force_soccpi

4 weeks ago [85e17d8] by Shannon Houck: <br/> Fixed the nalpha and nbeta updating in force_soccpi and force_doccpi<br/>

4 weeks ago [85e17d8] by Shannon Houck:
Fixed the nalpha and nbeta updating in force_soccpi and force_doccpi

4 weeks ago [5cc5d15] by Shannon Houck: <br/> Added force_soccpi and force_doccpi functionality<br/>

4 weeks ago [5cc5d15] by Shannon Houck:
Added force_soccpi and force_doccpi functionality

5 weeks ago [6918511] by Jonathon Misiewicz: <br/> Moved nuclear repulsion to new standard<br/>

5 weeks ago [6918511] by Jonathon Misiewicz:
Moved nuclear repulsion to new standard

6 weeks ago [71b182e] by Daniel Smith: <br/> MINTS: Moves around dimension error throws<br/>

6 weeks ago [71b182e] by Daniel Smith:
MINTS: Moves around dimension error throws

6 weeks ago [8fa5d36] by Daniel Smith: <br/> PLUG: Modernizes SCF plugin with mintshelper computers<br/>

6 weeks ago [8fa5d36] by Daniel Smith:
PLUG: Modernizes SCF plugin with mintshelper computers

6 weeks ago [755d5be] by Daniel Smith: <br/> PLUG: Updates nuclear repulsion to new field scheme<br/>

6 weeks ago [755d5be] by Daniel Smith:
PLUG: Updates nuclear repulsion to new field scheme

6 weeks ago [af1ad92] by Daniel Smith: <br/> PLUG: Skip .swp files for plugins<br/>

6 weeks ago [af1ad92] by Daniel Smith:
PLUG: Skip .swp files for plugins

6 weeks ago [c9e4dec] by Daniel Smith: <br/> More rebase fixes<br/>

6 weeks ago [c9e4dec] by Daniel Smith:
More rebase fixes

6 weeks ago [671ce52] by Daniel Smith: <br/> Fix botched rebase<br/>

6 weeks ago [671ce52] by Daniel Smith:
Fix botched rebase

6 weeks ago [1c75377] by Daniel Smith: <br/> Change vector to array in nuc. rep. energy<br/>

6 weeks ago [1c75377] by Daniel Smith:
Change vector to array in nuc. rep. energy

6 weeks ago [6d2ece4] by Daniel Smith: <br/> Numerous fixes/additions for external fields<br/>

6 weeks ago [6d2ece4] by Daniel Smith:
Numerous fixes/additions for external fields

6 weeks ago [c5909b2] by Daniel Smith: <br/> OCC: Switches one-el derives to mints based code<br/>

6 weeks ago [c5909b2] by Daniel Smith:
OCC: Switches one-el derives to mints based code

6 weeks ago [a06d08e] by Daniel Smith: <br/> MP2Grad: Moves STV grad derivs to Mints funcs<br/>

6 weeks ago [a06d08e] by Daniel Smith:
MP2Grad: Moves STV grad derivs to Mints funcs

6 weeks ago [3a7776f] by Daniel Smith: <br/> Mints: Core Hamiltonian grad helper<br/>

6 weeks ago [3a7776f] by Daniel Smith:
Mints: Core Hamiltonian grad helper

6 weeks ago [fbd7a63] by Daniel Smith: <br/> Mints: Moves Perturb grad into Mints<br/>

6 weeks ago [fbd7a63] by Daniel Smith:
Mints: Moves Perturb grad into Mints

6 weeks ago [0fbfcf2] by Daniel Smith: <br/> SCFGrad: Slight refactoring<br/>

6 weeks ago [0fbfcf2] by Daniel Smith:
SCFGrad: Slight refactoring

6 weeks ago [034f812] by Daniel Smith: <br/> Mints: Moves in Potential grads<br/>

6 weeks ago [034f812] by Daniel Smith:
Mints: Moves in Potential grads

6 weeks ago [58d60e8] by Daniel Smith: <br/> Mints: Moves in Kinetic grads<br/>

6 weeks ago [58d60e8] by Daniel Smith:
Mints: Moves in Kinetic grads

6 weeks ago [525324b] by Daniel Smith: <br/> Mints: Moves in Overlap grads<br/>

6 weeks ago [525324b] by Daniel Smith:
Mints: Moves in Overlap grads

6 weeks ago [7485068] by Francesco Evangelista: <br/> Mention new feature in manual.<br/>

6 weeks ago [7485068] by Francesco Evangelista:
Mention new feature in manual.

6 weeks ago [71c883b] by Francesco Evangelista: <br/> Use numpy in tests. Add fixes from #822.<br/>

6 weeks ago [71c883b] by Francesco Evangelista:
Use numpy in tests. Add fixes from #822.

6 weeks ago [1a86aef] by Francesco Evangelista: <br/> Fix python function that compares cube files<br/>

6 weeks ago [1a86aef] by Francesco Evangelista:
Fix python function that compares cube files

6 weeks ago [d6c21ed] by Francesco Evangelista: <br/> Add adaptive isocontour range for densities.<br/>

6 weeks ago [d6c21ed] by Francesco Evangelista:
Add adaptive isocontour range for densities.

6 weeks ago [70015af] by Francesco Evangelista: <br/> CUBEPROP: Compute isocountour range that captures a given fraction of MO density.<br/>

6 weeks ago [70015af] by Francesco Evangelista:
CUBEPROP: Compute isocountour range that captures a given fraction of MO density.

7 weeks ago [d24b72b] by Ben Peyton: <br/> Applied clang-format<br/>

7 weeks ago [d24b72b] by Ben Peyton:
Applied clang-format

7 weeks ago [24a0e83] by GitHub: <br/> Updated SNS-MP2 licensing info<br/>

7 weeks ago [24a0e83] by GitHub:
Updated SNS-MP2 licensing info

7 weeks ago [0800118] by GitHub: <br/> Updated SNS-MP2 docs to reflect licensing<br/>

7 weeks ago [0800118] by GitHub:
Updated SNS-MP2 docs to reflect licensing

7 weeks ago [d0bd6a0] by Andy Simmonett: <br/> Migrate some existing wiki docs into sphinxman (#848)<br/>

7 weeks ago [d0bd6a0] by Andy Simmonett:
Migrate some existing wiki docs into sphinxman (#848)

7 weeks ago [38b8f48] by Andy Simmonett: <br/> Re-enables sanitizer flags with the CMake superbuild (#845)<br/>

7 weeks ago [38b8f48] by Andy Simmonett:
Re-enables sanitizer flags with the CMake superbuild (#845)

7 weeks ago [c73b8f8] by David Sherrill: <br/> More c1_deep_copy cleanup<br/>

7 weeks ago [c73b8f8] by David Sherrill:
More c1_deep_copy cleanup

7 weeks ago [b271055] by David Sherrill: <br/> Cleanup for c1_deep_copy functionality<br/>

7 weeks ago [b271055] by David Sherrill:
Cleanup for c1_deep_copy functionality

7 weeks ago [8990b70] by Ben Peyton: <br/> Adding tests for rot and pol get_variables() check<br/>

7 weeks ago [8990b70] by Ben Peyton:
Adding tests for rot and pol get_variables() check

7 weeks ago [5ac1e78] by Ben Peyton: <br/> Adding glossary entries and autodoc-er comments<br/>

7 weeks ago [5ac1e78] by Ben Peyton:
Adding glossary entries and autodoc-er comments

7 weeks ago [82ef3fa] by Ben Peyton: <br/> Removing include statement comments<br/>

7 weeks ago [82ef3fa] by Ben Peyton:
Removing include statement comments