Commits · 3dca4c160e066267587369b4d3fd59a21ce6e1e9 · qbox / qbox-public

05 Jun, 2016 1 commit

Francois Gygi authored Jun 05, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1830 cba15fb0-1239-40c8-b417-11db7ca47a34

3dca4c16

04 Jun, 2016 1 commit

add qbox_angle.py script · b7842316

Francois Gygi authored Jun 04, 2016

git-svn-id: http://qboxcode.org/svn/qb/trunk@1829 cba15fb0-1239-40c8-b417-11db7ca47a34

b7842316

31 May, 2016 1 commit

update notes · 2fa9f667

Francois Gygi authored May 31, 2016

git-svn-id: http://qboxcode.org/svn/qb/trunk@1826 cba15fb0-1239-40c8-b417-11db7ca47a34

2fa9f667

30 May, 2016 1 commit
- Revert to previous sign convention for torsion angle, now compatible with VMD. · 707ab7bd
  Francois Gygi authored May 30, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1825 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  707ab7bd
11 May, 2016 2 commits

Use local pseudopotential files in init.i rather than URLs · 3c4bb2ae
Francois Gygi authored May 11, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1824 cba15fb0-1239-40c8-b417-11db7ca47a34
```
3c4bb2ae

Reverted to use of wf in preconditioner update (instead of dwf) · b3bedf5b

Francois Gygi authored May 11, 2016

Disabled Teter-Allan-Payne and Teter-Allan-Payne-Kresse preconditioners
and replaced with simple preconditioner based on ekin_n

git-svn-id: http://qboxcode.org/svn/qb/trunk@1823 cba15fb0-1239-40c8-b417-11db7ca47a34

b3bedf5b

25 Apr, 2016 1 commit

Added o2gs to Makefile · bbdaf312

Francois Gygi authored Apr 25, 2016

git-svn-id: http://qboxcode.org/svn/qb/trunk@1822 cba15fb0-1239-40c8-b417-11db7ca47a34

bbdaf312

12 Apr, 2016 1 commit
- add cstdlib header for drand48, remove trailing blanks · d8236f29
  Francois Gygi authored Apr 12, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1821 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  d8236f29
12 Mar, 2016 2 commits
- Added QSO python tools qso.py, qso2qbox.py, qso2qe.py · 7a3051e4
  Francois Gygi authored Mar 12, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1820 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  7a3051e4
- Updated use of Context, removed unused nempty variable. · 5d6b7e10
  Francois Gygi authored Mar 12, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1819 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  5d6b7e10
09 Mar, 2016 1 commit

Added set_velocity command. · 72281e73

Francois Gygi authored Mar 09, 2016

Updated help message of move command to include * arguments.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1818 cba15fb0-1239-40c8-b417-11db7ca47a34

72281e73

05 Mar, 2016 1 commit

typo in name · 20622faa

Francois Gygi authored Mar 05, 2016

git-svn-id: http://qboxcode.org/svn/qb/trunk@1817 cba15fb0-1239-40c8-b417-11db7ca47a34

20622faa

04 Mar, 2016 8 commits

cleanup comments, reorder declarations, removed unneeded debug statements · 8d2318f9
Francois Gygi authored Mar 04, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1816 cba15fb0-1239-40c8-b417-11db7ca47a34
```
8d2318f9
replaced MPI_COMM_WORLD by comm argument in ContextRep ctors · 9a27be39
Francois Gygi authored Mar 04, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1815 cba15fb0-1239-40c8-b417-11db7ca47a34
```
9a27be39

updated notes · cf48f855

Francois Gygi authored Mar 04, 2016

git-svn-id: http://qboxcode.org/svn/qb/trunk@1814 cba15fb0-1239-40c8-b417-11db7ca47a34

cf48f855

Modified Context to accept MPI Comm in ctor. · 24834d5b

Francois Gygi authored Mar 04, 2016

Removed pimpl idiom in Context implementation.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1813 cba15fb0-1239-40c8-b417-11db7ca47a34

24834d5b

Add sys2blacs_handle interface · 2f11cd34

Francois Gygi authored Mar 04, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1812 cba15fb0-1239-40c8-b417-11db7ca47a34

2f11cd34

update dependency of testSample on sampling.o · 605ef38e
Francois Gygi authored Mar 04, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1811 cba15fb0-1239-40c8-b417-11db7ca47a34
```
605ef38e

make gcontext_ a const reference · de867adb

Francois Gygi authored Mar 04, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1810 cba15fb0-1239-40c8-b417-11db7ca47a34

de867adb

changed name of gcontext_ to ctxt_ · 991f54eb

Francois Gygi authored Mar 04, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1809 cba15fb0-1239-40c8-b417-11db7ca47a34

991f54eb

02 Mar, 2016 1 commit

removed USE_MPI macros · af87fed7

Francois Gygi authored Mar 02, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1808 cba15fb0-1239-40c8-b417-11db7ca47a34

af87fed7

28 Feb, 2016 1 commit
- Added URL capability, progressive SAX parser, -all option · 48feca8c
  Francois Gygi authored Feb 28, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1807 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  48feca8c
18 Feb, 2016 1 commit

removed calls to APC library · 7b6da744

Francois Gygi authored Feb 18, 2016

git-svn-id: http://qboxcode.org/svn/qb/trunk@1806 cba15fb0-1239-40c8-b417-11db7ca47a34

7b6da744

13 Feb, 2016 1 commit

add qbox_distance.py script · 9caf6859

Francois Gygi authored Feb 13, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1805 cba15fb0-1239-40c8-b417-11db7ca47a34

9caf6859

10 Feb, 2016 1 commit

added -range option to plot scripts · 4874ad14

Francois Gygi authored Feb 10, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1804 cba15fb0-1239-40c8-b417-11db7ca47a34

4874ad14

02 Feb, 2016 1 commit

typo in help msg · ef722f1e

Francois Gygi authored Feb 02, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1803 cba15fb0-1239-40c8-b417-11db7ca47a34

ef722f1e

01 Feb, 2016 2 commits

update notes · f540904c

Francois Gygi authored Feb 01, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1802 cba15fb0-1239-40c8-b417-11db7ca47a34

f540904c

Moved sync_positions and sync_velocities calls to the AtomSet set_positions · 6e6c912a
Francois Gygi authored Feb 01, 2016
```
and set_velocities functions


git-svn-id: http://qboxcode.org/svn/qb/trunk@1801 cba15fb0-1239-40c8-b417-11db7ca47a34
```
6e6c912a

27 Jan, 2016 4 commits

rel1_63_2 · 079359e2

Francois Gygi authored Jan 27, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1798 cba15fb0-1239-40c8-b417-11db7ca47a34

079359e2

removed timer for compute_sigma, used in onpe0 section, caused hang · 5ebbeb60
Francois Gygi authored Jan 27, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1797 cba15fb0-1239-40c8-b417-11db7ca47a34
```
5ebbeb60

fixed timer name · 80464bf9

Francois Gygi authored Jan 27, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1796 cba15fb0-1239-40c8-b417-11db7ca47a34

80464bf9

rel1_63_1 · 0c486cb5

Francois Gygi authored Jan 27, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1793 cba15fb0-1239-40c8-b417-11db7ca47a34

0c486cb5

25 Jan, 2016 1 commit
- reset velocities at end of CG ionic step · 1ca11bee
  Francois Gygi authored Jan 25, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1792 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  1ca11bee
24 Jan, 2016 1 commit
- modified etotal_int convergence criterion · 349283e1
  Francois Gygi authored Jan 24, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1791 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  349283e1
20 Jan, 2016 2 commits

fixed typo in help msg. · 67b399e2

Francois Gygi authored Jan 20, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1790 cba15fb0-1239-40c8-b417-11db7ca47a34

67b399e2

updated dependencies · 8d745453

Francois Gygi authored Jan 20, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1789 cba15fb0-1239-40c8-b417-11db7ca47a34

8d745453

16 Jan, 2016 1 commit

Added timers · 71c01230

Francois Gygi authored Jan 16, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1788 cba15fb0-1239-40c8-b417-11db7ca47a34

71c01230

15 Jan, 2016 1 commit

update for rel1_63_0 · c8456e03

Francois Gygi authored Jan 15, 2016


git-svn-id: http://qboxcode.org/svn/qb/trunk@1785 cba15fb0-1239-40c8-b417-11db7ca47a34

c8456e03

14 Jan, 2016 2 commits
- update egap.sh script · 5fe8d706
  Francois Gygi authored Jan 14, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1783 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  5fe8d706
- Fix calculation of Mermin functional energy in etotal_int · 8a6feb7b
  Francois Gygi authored Jan 14, 2016
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1782 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  8a6feb7b