diff --git a/README.md b/README.md index de688d8..22827df 100755 --- a/README.md +++ b/README.md @@ -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 diff --git a/tests/apps/perovskite_tilting/tilt_data.py b/tests/apps/perovskite_tilting/tilt_data.py old mode 100644 new mode 100755 index 4ef84c2..44ddf1e --- a/tests/apps/perovskite_tilting/tilt_data.py +++ b/tests/apps/perovskite_tilting/tilt_data.py @@ -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': {