Commits · e27c3c22cf0afbdd7eeb417625a766d91051680a · qbox / qbox-public

18 Apr, 2008 1 commit
- Reimplemented parallel write using less memory. · e27c3c22
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@607 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 18, 2008
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15 Apr, 2008 3 commits
- rel1_43_1 · bb5d61a1
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@605 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 15, 2008
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- implement parallel I/O using SharedFilePtr · 9bf1a28a
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@604 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 15, 2008
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- fixed initialization of ekin_ion, temp_ion. · 89f62460
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@603 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 15, 2008
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11 Apr, 2008 2 commits
- rel1_43_0 · 9563495d
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@601 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 11, 2008
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- implemented parallel write using individual MPI file pointers · f0efc637
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@600 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 11, 2008
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09 Apr, 2008 2 commits
- rel1_42_0 · e99375c8
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@598 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 09, 2008
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- Dynamic resizing of basis or nst preserving wf information · 0113688c
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@597 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 09, 2008
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06 Apr, 2008 4 commits
- rel1_41_0 · d58fe6e0
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@595 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 06, 2008
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- reverted to simple SD algorithm usins dt^2/mass · ac685f95
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@594 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 06, 2008
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- steepest descent with line minimization · 0797b6b3
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@593 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 06, 2008
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- conjugate gradient ionic stepper · df62fad8
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@592 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 06, 2008
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05 Apr, 2008 2 commits
- Removed redundant printout of unitcell · dfb790bd
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@591 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 05, 2008
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- Line minimizer class · 2bbee1a3
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@590 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Apr 05, 2008
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26 Mar, 2008 1 commit

rel1_40_0 · dafe9852


git-svn-id: http://qboxcode.org/svn/qb/trunk@588 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Mar 26, 2008

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21 Mar, 2008 7 commits

rel1_39_0 · b7dcff3a


git-svn-id: http://qboxcode.org/svn/qb/trunk@586 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Mar 21, 2008

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Removed wf extrapolation using previous wf velocity at first step. Removed… · 7eb59d39

Removed wf extrapolation using previous wf velocity at first step. Removed calculation of wf velocity at end. wf velocity used only within BO steps, not saved at end.


git-svn-id: http://qboxcode.org/svn/qb/trunk@585 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Mar 21, 2008

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Added fold_in_ws command · 24b9a1f8
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@584 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Mar 21, 2008
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Changed validation scheme to Val_Auto to allow successful parsing in the absence… · f978eef7

Changed validation scheme to Val_Auto to allow successful parsing in the absence of a local copy of sample.xsd or species.xsd. Warning message is printed if files are not found.


git-svn-id: http://qboxcode.org/svn/qb/trunk@583 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Mar 21, 2008

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Removed psda_enhancement_factor · 4114f6e6
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@582 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Mar 21, 2008
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Fixed collision probability in LOWE and ANDERSEN thermostats · 449cb97a
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@581 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Mar 21, 2008
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Added fold_in_ws member · 9cf1a9d1
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@580 cba15fb0-1239-40c8-b417-11db7ca47a34
```
Francois Gygi committed Mar 21, 2008
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07 Mar, 2008 2 commits
- Updated description · 275e8c36
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@579 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 07, 2008
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- Updated description. Added unit_cell in atomset · 890ef9d4
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@578 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 07, 2008
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05 Mar, 2008 1 commit

rel1_38_0 · 79d6edd6


git-svn-id: http://qboxcode.org/svn/qb/trunk@576 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Mar 05, 2008

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12 Feb, 2008 1 commit
- Cleaned up XML output format. Removed comments. Added <timing> tag. · cb28c0e6
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@574 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Feb 12, 2008
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03 Feb, 2008 1 commit
- Added unit_cell to AtomSet · 32e60b21
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@572 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Feb 03, 2008
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26 Jan, 2008 3 commits
- rel1_35_0 · a2a31f0e
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@570 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 26, 2008
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- added optional unit_cell elements to atomset · ea44e315
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@569 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 26, 2008
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- added parallel I/O using MPI-IO · 0cc5dccf
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@568 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 26, 2008
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25 Jan, 2008 1 commit
- added global index functions to ComplexMatrix · e1b8e902
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@567 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 25, 2008
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13 Jan, 2008 3 commits
- rel1_34_4 · 5882648a
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@565 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 13, 2008
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- optimize output of char strings · 054cdbd8
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@564 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 13, 2008
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- correct lda argument in blacs calls · 2b456c32
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@563 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jan 13, 2008
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15 Dec, 2007 4 commits
- rel1_34_3 · ab303e33
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@561 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 15, 2007
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- print warning msg only on task 0 · ab2345e7
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@560 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 15, 2007
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- fix XML comment in output · 0ad52808
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@559 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 15, 2007
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- print info on species when loading a sample · c687abf2
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@558 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Dec 15, 2007
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29 Nov, 2007 2 commits

rel1_34_2 · 43e5cd5c


git-svn-id: http://qboxcode.org/svn/qb/trunk@556 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Nov 29, 2007

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updated xmlget build · 8e23dfeb


git-svn-id: http://qboxcode.org/svn/qb/trunk@555 cba15fb0-1239-40c8-b417-11db7ca47a34

committed Nov 29, 2007

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