Commits · master · e-cam / E-CAM-Library

18 Sep, 2020 10 commits
- Merge branch 'orbital-free-DFT-with-NLCG' into 'master' · e698af87
  Jony Castagna authored Sep 18, 2020
```
Generated module for NLCG-OFDFT.

See merge request !255
```
  e698af87
- Added entry in index. · 74783f00
  Alessandro Coretti authored Sep 18, 2020
  
  74783f00
- Modified reference key. · a5fa9edd
  Alessandro Coretti authored Sep 18, 2020
  
  a5fa9edd
- Fixed broken link. · 8821ed0c
  Alessandro Coretti authored Sep 18, 2020
  
  8821ed0c
- Generated module orbital-free-DFT-with-NLCG. · 515f771d
  Alessandro Coretti authored Sep 18, 2020
  
  515f771d
- Merge branch 'ocaisa-master-patch-77058' into 'master' · 34f61d0b
  Alan O'Cais authored Sep 18, 2020
```
Update Electronic-Structure-Modules/index.rst

See merge request !254
```
  34f61d0b
- Update Electronic-Structure-Modules/index.rst · fffcae59
  Alan O'Cais authored Sep 18, 2020
  
  fffcae59
- Merge branch 'orbital-free-DFT-with-MaZe' into 'master' · af6d00ad
  Jony Castagna authored Sep 18, 2020
```
Generated module for MaZe-OFDFT.

See merge request !251
```
  af6d00ad
- Fixed typos and duplicated link. · dc4b631b
  Alessandro Coretti authored Sep 18, 2020
  
  dc4b631b
- Improved description and typos corrected. · 2eafff9d
  Alessandro Coretti authored Sep 18, 2020
  
  2eafff9d
15 Sep, 2020 19 commits
- Merge branch 'master' of https://gitlab.e-cam2020.eu/e-cam/E-CAM-Library into... · 19647d5c
  Alessandro Coretti authored Sep 15, 2020
```
Merge branch 'master' of https://gitlab.e-cam2020.eu/e-cam/E-CAM-Library into orbital-free-DFT-with-MaZe
```
  19647d5c
- Reduced line length and removed unknown option from code-block. · 8e7672e5
  Alessandro Coretti authored Sep 15, 2020
  
  8e7672e5
- Generated module for MaZe-OFDFT. · 06004fc2
  Alessandro Coretti authored Sep 15, 2020
  
  06004fc2
- Merge branch 'ops_progress_meters' into 'master' · c6085229
  Alan O'Cais authored Sep 15, 2020
```
OPS progress meters

See merge request !241
```
  c6085229
- Fix lint · de4e603e
  Alan O'Cais authored Sep 15, 2020
  
  de4e603e
- Fix lint · d35682ec
  Alan O'Cais authored Sep 15, 2020
  
  d35682ec
- Fix indent · 77c5ec3d
  Alan O'Cais authored Sep 15, 2020
  
  77c5ec3d
- Remove orphan · e62e506d
  Alan O'Cais authored Sep 15, 2020
  
  e62e506d
- Remove orphan · 2d1052b3
  Alan O'Cais authored Sep 15, 2020
  
  2d1052b3
- Merge branch 'EMA' into 'master' · 32240ecb
  Alan O'Cais authored Sep 15, 2020
```
EF_module

See merge request !227
```
  32240ecb
- EF_module · 3e75d1b7
  Emanuele Marsili authored Sep 15, 2020
  
  3e75d1b7
- Fix linting · 041ee77e
  Alan O'Cais authored Sep 15, 2020
  
  041ee77e
- Remove orphan · 1fca8850
  Alan O'Cais authored Sep 15, 2020
  
  1fca8850
- Merge branch 'bond_force_single_GPU' into 'master' · 3e8b6270
  Alan O'Cais authored Sep 15, 2020
```
Module: add bond forces on single GPU version

See merge request !170
```
  3e8b6270
- Update readme.rst · 0e614847
  Alan O'Cais authored Sep 15, 2020
  
  0e614847
- Merge branch 'E-CAM-Library-dl_meso_dpd_gpu_improvedOverlap' into 'master' · 0a02ba03
  Alan O'Cais authored Sep 15, 2020
```
Module: improved overlap computation communication

See merge request !78
```
  0a02ba03
- Merge branch 'dask_traj' into 'master' · 397ae425
  David W.H. Swenson authored Sep 15, 2020
```
Dask-traj

See merge request !50
```
  397ae425
- Merge branch 'patch-1' into 'dask_traj' · 2e3da796
  Sander Roet authored Sep 15, 2020
```
Add conda-forge channel name.

See merge request sroet/E-CAM-Library!2
```
  2e3da796
- Add conda-forge channel name. · 55ab21aa
  David W.H. Swenson authored Sep 15, 2020
  
  55ab21aa
11 Sep, 2020 2 commits
- spelling fix · 95d1f50c
  Sander Roet authored Sep 11, 2020
  
  95d1f50c
- add conda install instructions · 51e4de80
  Sander Roet authored Sep 11, 2020
  
  51e4de80
04 Sep, 2020 1 commit
- updated example instructions to include the installation of new dependencies · 9e280567
  Sander Roet authored Sep 04, 2020
  
  9e280567
03 Sep, 2020 1 commit
- comments dhwswenson · 17e4ce18
  Sander Roet authored Sep 03, 2020
  
  17e4ce18
01 Sep, 2020 1 commit
- Merge branch 'pergauss1' into 'master' · d20e4087
  Jony Castagna authored Sep 01, 2020
```
PerGauss: Periodic Boundary Conditions for gaussian bases

See merge request !46
```
  d20e4087
31 Aug, 2020 5 commits
- Remove unnecessary orphan · c41bdd71
  Alan O'Cais authored Aug 31, 2020
  
  c41bdd71
- Merge branch 'dl_meso_dpd_multiGPU_manybody' into 'master' · 065da209
  Alan O'Cais authored Aug 31, 2020
```
Module: many-body DPD on DL_MESO_DPD multi GPU version

See merge request !182
```
  065da209
- Update readme.rst · 80add366
  Alan O'Cais authored Aug 31, 2020
  
  80add366
- Merge branch 'master' into dask_traj · 448f387f
  Sander Roet authored Aug 31, 2020
  
  448f387f
- Update readme.rst · 75057c66
  Alan O'Cais authored Aug 31, 2020
  
  75057c66
28 Aug, 2020 1 commit
- Merge branch 'htc_mpi_runtimes' into 'master' · e46109e8
  Alan O'Cais authored Aug 28, 2020
```
Add support for more MPI runtimes to jobqueue_features

See merge request !249
```
  e46109e8