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Releases: dgasmith/gau2grid

v2.0.7

11 Jan 19:45
@loriab loriab
v2.0.7
cd0e8d0
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v2.0.7 Latest
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Allow Windows DLL build.

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v2.0.6

04 Jan 17:44
@dgasmith dgasmith
v2.0.6
4f6b5dd
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v2.0.6 
Merge pull request #68 from wavefunction91/cmake-subproject

Making gau2grid subprojectable via CMake
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v2.0.5

15 Dec 13:54
@dgasmith dgasmith
v2.0.5
9c3d39c
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v2.0.5 
Merge pull request #67 from dgasmith/loriab-patch-1

fix enable_xhost options battle btwn gnu and intel
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v2.0.4

07 Nov 20:20
@loriab loriab
v2.0.4
78ddfdd
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v2.0.4

bumps SONAME to 2 for gau2grid v2 ABI changes

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v2.0.3

24 Oct 13:08
@loriab loriab
v2.0.3
d4aab3c
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v2.0.3

Build-time fixes for math linking.

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v2.0.2

22 Oct 20:19
@dgasmith dgasmith
v2.0.2
46012f8
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v2.0.2

Allows the removal of pragmas in some extreme cases with the __GG_NO_PRAGMA compiler flag.

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v2.0.1

20 Sep 13:36
@dgasmith dgasmith
v2.0.1
7f57399
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v2.0.1

A small bug fix bumping the CMakeLists.txt to correctly represent v2.0.1.

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v2.0.0

19 Sep 18:17
@dgasmith dgasmith
v2.0.0
8c9bf1a
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v2.0.0 
Gau2grid v2.0.0 release
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v1.3.0

01 Dec 22:13
@dgasmith dgasmith
v1.3.0
69e0080
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v1.3.0

v1.3.0 release. This release focuses on compatibility across different architectures and compilers in addition to new computers for orbitals-on-a-grid which is up to 10x faster than computation of a collocation matrix following by a summation.

Notes:

  • Adds direct orbitals-on-a-grid computation.
  • New documentation website: https://gau2grid.readthedocs.io/en/latest/
  • mm_malloc has been changed to the pragma ALIGNED_MALLOC for greater compiler and platform compatibility.
  • The precomputed RSH coefficients now use the Python Decimal module for greater platform compatibility.
  • Added PGI compilers to the compiler comparability suite.
  • Inner loop optimizations from VTune recommendations.
  • Adds Molden cartesian output ordering.
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v1.2.0

06 Aug 13:46
@dgasmith dgasmith
v1.2.0
bcec0a6
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dgasmith Daniel Smith
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v1.2.0

Full v1.2.0 release.

Notes:

  • Gau2Grid has been updated to be compatible with MSVC.
Assets 2
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