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blokhin committed May 15, 2016
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10 changes: 6 additions & 4 deletions README.md
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Expand Up @@ -27,22 +27,24 @@ Then test if the framework is ready:
./utils/tilde.sh -x
```

Additionally, installation is covered in [this blog post](https://blog.tilde.pro/simple-ab-initio-materials-data-mining-tutorial-6127c777dabc).

## Usage

```shell
./utils/tilde.sh --help
```

For example, to scan folder(s) recursively (**-r**), with terse print (**-t**), showing information on calculation convergence (**-v**) and adding results to a database (**-a**):
For example, to scan folder(s) recursively (**-r**), with terse print (**-t**), showing information on calculation metadata (**-i**) and convergence (**-v**) and adding results to a database (**-a**):

```shell
./utils/tilde.sh /home/user/work1 /home/work2 -r -t -v -a
./utils/tilde.sh /home/user/work1 /home/work2 -r -t -v -a -i
```

Other example: for the perovskite structures (shipped with Tilde), extract the distortion of the MO6-octahedra wrt cubic phase (in Euler angles) and detailed calculation info. Here the **-i** switch shows additional details and the **-m** switch invokes **perovskite_tilting** module (see **apps** folder):
Other example: for the perovskite structures (shipped with Tilde), extract the distortion of the MO6-octahedra wrt cubic phase (in Euler angles). Here the **-m** switch invokes **perovskite_tilting** module (see **apps** folder):

```shell
./utils/tilde.sh tilde/tests/apps/perovskite_tilting/outputs -m perovskite_tilting -i
./utils/tilde.sh tilde/tests/apps/perovskite_tilting/outputs -m perovskite_tilting
```

## GUI
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2 changes: 1 addition & 1 deletion tests/apps/perovskite_tilting/tilt_data.py
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Expand Up @@ -25,7 +25,7 @@
'check_last_point.cryst.out': {
'comment': '[1], Table 1, calculated, Euler notation',
'data': {
5: [0.04, 12.26, 7.93],
5: [0.04, 12.26, 7.93], # corner number can be 7
}
},
'y4h4srhfo3_62_pbe0_9hf_cis_go.cryst.out': {
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