Commits · ff8a4840052f1e607e8056b8874079f879d3a301 · qbox / qbox-public

30 Aug, 2017 1 commit
- Implemented UPF 2 format for SL potentials · ff8a4840
  Francois Gygi authored 7 years ago
  
  ff8a4840
21 Jul, 2017 1 commit
- Removed enthalpy_int.plt · 6309a0ab
  Francois Gygi authored 7 years ago
  
  6309a0ab
16 Jul, 2017 1 commit
- Add util/enthalpy.plt script · e19b136a
  Francois Gygi authored 7 years ago
  
  e19b136a
12 Jul, 2017 1 commit
- Added -range option to cell.plt and econste_cmp.plt · 8d051ce4
  Francois Gygi authored 7 years ago
  
  8d051ce4
07 Jun, 2017 2 commits
- Fix file headers · f030ffc0
  Francois Gygi authored 8 years ago
  
  f030ffc0
- Removed $Id strings · d2a3c52a
  Francois Gygi authored 8 years ago
  
  d2a3c52a
14 Mar, 2017 1 commit

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1923 cba15fb0-1239-40c8-b417-11db7ca47a34

66b16485

12 Mar, 2017 13 commits

remove trailing white space · fda96f75

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1922 cba15fb0-1239-40c8-b417-11db7ca47a34

fda96f75

remove unneeded diagnostic output · a65b3cc7

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1921 cba15fb0-1239-40c8-b417-11db7ca47a34

a65b3cc7

Modified processCmdsServer to redirect cout to ostringstream. · aa4e1214

Francois Gygi authored 8 years ago

Use C I/O functions to write to output file and use fsync().


git-svn-id: http://qboxcode.org/svn/qb/trunk@1920 cba15fb0-1239-40c8-b417-11db7ca47a34

aa4e1214

Add testlock.C and testreassign.C · 10dbb7c9

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1919 cba15fb0-1239-40c8-b417-11db7ca47a34

10dbb7c9

Add cleanup of files in runtwin.sh · fcd36ea9

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1918 cba15fb0-1239-40c8-b417-11db7ca47a34

fcd36ea9

Fix string arguments and comments · 8353c7ca

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1917 cba15fb0-1239-40c8-b417-11db7ca47a34

8353c7ca

Use sendCmd function to send commands to Qbox instances · 83611dfa
Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1916 cba15fb0-1239-40c8-b417-11db7ca47a34
```
83611dfa
Add runtwin.sh bash script for interactive test · 8a99adbb
Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1915 cba15fb0-1239-40c8-b417-11db7ca47a34
```
8a99adbb
Add C_HSCV_PBE potential for qbdriver twin test · ba5f7010
Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1914 cba15fb0-1239-40c8-b417-11db7ca47a34
```
ba5f7010
Use PBE potentials added to test/potentials · eeaef820
Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1913 cba15fb0-1239-40c8-b417-11db7ca47a34
```
eeaef820
Change to C library calls to use fsync() · 394ad96c
Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1912 cba15fb0-1239-40c8-b417-11db7ca47a34
```
394ad96c
Replace C_HSCV LDA potential with PBE version · 72577540
Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1911 cba15fb0-1239-40c8-b417-11db7ca47a34
```
72577540

Add C_HSCV potential for tests · 6a76105c

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1910 cba15fb0-1239-40c8-b417-11db7ca47a34

6a76105c

10 Mar, 2017 1 commit

Add sync in client-server loop · 05ea370e

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1907 cba15fb0-1239-40c8-b417-11db7ca47a34

05ea370e

20 Oct, 2016 1 commit
- Fix Context declarations in test programs · dd4200e0
  Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1901 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  dd4200e0
15 Oct, 2016 1 commit

fix initialization bug · 58c1c173

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1900 cba15fb0-1239-40c8-b417-11db7ca47a34

58c1c173

23 Sep, 2016 1 commit

Fix alignment of timing information · cc7f4d5f

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1899 cba15fb0-1239-40c8-b417-11db7ca47a34

cc7f4d5f

12 Sep, 2016 1 commit
- Test for ntrans=0 case to avoid ESSL DCFT error when performing zero transforms. · bacb4b94
  Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1898 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  bacb4b94
10 Sep, 2016 1 commit

adjust indentation · 519b2295

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1894 cba15fb0-1239-40c8-b417-11db7ca47a34

519b2295

06 Sep, 2016 3 commits

Update notes · 880c16ee

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1887 cba15fb0-1239-40c8-b417-11db7ca47a34

880c16ee

Fix coefficients of divergence correction div_corr_1 when using spin and · 5eca1592
Francois Gygi authored 8 years ago
```
k-points.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1886 cba15fb0-1239-40c8-b417-11db7ca47a34
```
5eca1592

fix unused variable · b33c2130

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1885 cba15fb0-1239-40c8-b417-11db7ca47a34

b33c2130

03 Sep, 2016 1 commit

add xyz2qbox.py script · b7027daf

Francois Gygi authored 8 years ago

git-svn-id: http://qboxcode.org/svn/qb/trunk@1883 cba15fb0-1239-40c8-b417-11db7ca47a34

b7027daf

01 Sep, 2016 1 commit
- Add qbox_eig.py: extract eigenvalues from output · 4e6fee3f
  Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1881 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  4e6fee3f
18 Aug, 2016 1 commit
- Fix k-point weight in calculation of etotal_int · e18cc6c0
  Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1871 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  e18cc6c0
17 Aug, 2016 1 commit
- fix redefinition of k variable in loop · 214b40d4
  Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1870 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  214b40d4
13 Aug, 2016 1 commit
- Removed blanks from timing name attribute to enable XPath extraction. · 58ecd908
  Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1869 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  58ecd908
06 Aug, 2016 4 commits

Moved execution of iter_cmd to where r0,v0,f0 are consistent. · 33da05d5

Francois Gygi authored 8 years ago

Added set/get positions/velocities around iter_cmd to allow for use of
move or set_velocity commands in iter_cmd scripts.
Use values of members iter_cmd_ and iter_cmd_period_ to determine if iter_cmd
must be executed. This allows BOSampleStepper objects created by other commands
to ignore iter_cmd by default.

git-svn-id: http://qboxcode.org/svn/qb/trunk@1864 cba15fb0-1239-40c8-b417-11db7ca47a34

33da05d5

Add get/set positions/velocities functions · bd10f843
Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1863 cba15fb0-1239-40c8-b417-11db7ca47a34
```
bd10f843
Set iter_cmd and iter_cmd_period values of SampleStepper. · e238b4fa
Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1862 cba15fb0-1239-40c8-b417-11db7ca47a34
```
e238b4fa
Implement iter_cmd and iter_cmd_period as members · 373e1736
Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1861 cba15fb0-1239-40c8-b417-11db7ca47a34
```
373e1736

05 Aug, 2016 2 commits
- Add option to reset iter_cmd to a NULL string · c99258e8
  Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1860 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  c99258e8
- Fix iter_cmd to keep spaces between arguments · 9aaab5a0
  Francois Gygi authored 8 years ago
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1859 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  9aaab5a0