Commits · f10d1877cc2a5cf4a735a4a9efc3abfccbc10895 · qbox / qbox-public

09 Aug, 2019 1 commit
- Add qbox_species_temp.sh utility script · 8afc2a07
  Francois Gygi committed Aug 09, 2019
  
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05 Jul, 2019 1 commit
- Add scripts to extract position,velocity,force · 4f464856
  Francois Gygi committed Jul 05, 2019
  
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31 May, 2019 2 commits
- update release string to 1.9 · 593b1d1d
  Francois Gygi committed May 31, 2019
  
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- Restore 1.0 coefficient of non-local projectors to follow QE definitions · ddcb6998
  Francois Gygi committed May 31, 2019
  
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29 May, 2019 1 commit

Add factor 0.5 in upf2qso.C for consistency of energy units · 72caf01c

This change is not strictly necessary since vnl and d_ij are
normalized in the same way in the upf file. It is made for
consistency with the rest of the program.

committed May 29, 2019

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17 May, 2019 3 commits
- Add <algorithm> header in upf2qso.C for g++ compilation · a52c9669
  Francois Gygi committed May 17, 2019
  
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- Added ISO date stamp in upf2qso output · 797585d5
  Francois Gygi committed May 17, 2019
  
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- Fix upf2qso.C to work with UPF 2 pseudopotentials · 4f93df79
  Francois Gygi committed May 17, 2019
  
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10 Mar, 2019 1 commit
- Update util/kpgen files · 2e5500e1
  Francois Gygi committed Mar 10, 2019
  
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27 Aug, 2018 1 commit
- cleanup space and rename io variable · 6fe308c2
  Francois Gygi committed Aug 27, 2018
  
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21 Aug, 2018 1 commit
- Add vext test in util/vext · e49d2b82
  Francois Gygi committed Aug 21, 2018
  
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11 Jul, 2018 1 commit
- Add qbox_move_to.py script · f3b32ed0
  Francois Gygi committed Jul 11, 2018
  
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04 May, 2018 1 commit
- Added qso_plot_species.py plot utility · 5298a69b
  Francois Gygi committed May 03, 2018
  
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15 Jan, 2018 1 commit
- Merged HSE implementation · 52e69764
  Francois Gygi committed Jan 14, 2018
  
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13 Oct, 2017 1 commit
- Changed logic of shifts: zero shifts include Gamma · e85f85d4
  Francois Gygi committed Oct 13, 2017
  
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12 Oct, 2017 1 commit
- Generate xyz file from kpoint file · 25f2f96c
  Francois Gygi committed Oct 12, 2017
  
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11 Sep, 2017 1 commit
- New implementation of kpgen · f47d0c1b
  Francois Gygi committed Sep 11, 2017
  
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31 Aug, 2017 3 commits
- Updated release string · b27eb269
  Francois Gygi committed Aug 31, 2017
  
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- Added NLCC functionality · 45aea947
  Francois Gygi committed Aug 31, 2017
  
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- Implemented NL potential in UPF 2 format · ac8d7e60
  Francois Gygi committed Aug 30, 2017
  
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30 Aug, 2017 1 commit
- Implemented UPF 2 format for SL potentials · ff8a4840
  Francois Gygi committed Aug 30, 2017
  
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21 Jul, 2017 1 commit
- Removed enthalpy_int.plt · 6309a0ab
  Francois Gygi committed Jul 20, 2017
  
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16 Jul, 2017 1 commit
- Add util/enthalpy.plt script · e19b136a
  Francois Gygi committed Jul 15, 2017
  
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12 Jul, 2017 1 commit
- Added -range option to cell.plt and econste_cmp.plt · 8d051ce4
  Francois Gygi committed Jul 12, 2017
  
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12 Mar, 2017 9 commits
- remove trailing white space · fda96f75
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1922 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 12, 2017
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- remove unneeded diagnostic output · a65b3cc7
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1921 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 12, 2017
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- Add testlock.C and testreassign.C · 10dbb7c9
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1919 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 12, 2017
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- Add cleanup of files in runtwin.sh · fcd36ea9
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1918 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 12, 2017
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- Fix string arguments and comments · 8353c7ca
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1917 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 12, 2017
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- Use sendCmd function to send commands to Qbox instances · 83611dfa
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1916 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 12, 2017
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- Add runtwin.sh bash script for interactive test · 8a99adbb
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1915 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 12, 2017
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- Use PBE potentials added to test/potentials · eeaef820
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1913 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 12, 2017
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- Change to C library calls to use fsync() · 394ad96c
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1912 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Mar 12, 2017
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15 Oct, 2016 1 commit
- fix initialization bug · 58c1c173
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1900 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Oct 15, 2016
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03 Sep, 2016 1 commit
- add xyz2qbox.py script · b7027daf
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1883 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Sep 03, 2016
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01 Sep, 2016 1 commit
- Add qbox_eig.py: extract eigenvalues from output · 4e6fee3f
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1881 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Sep 01, 2016
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17 Aug, 2016 1 commit
- fix redefinition of k variable in loop · 214b40d4
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1870 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Aug 17, 2016
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06 Jul, 2016 1 commit
- Initialize x_name, y_name, z_name with a blank to cover the case where a · cecc3353
```
force is zero during the whole run.


git-svn-id: http://qboxcode.org/svn/qb/trunk@1851 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jul 06, 2016
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28 Jun, 2016 2 commits
- qbox_maxforce.sh replaced by qbox_maxforce.py · 8073aaf8
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1846 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 28, 2016
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- Use scientific format in qbox_maxforce.py · ee8f4405
```
git-svn-id: http://qboxcode.org/svn/qb/trunk@1845 cba15fb0-1239-40c8-b417-11db7ca47a34
```
  Francois Gygi committed Jun 28, 2016
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