Skip to content

Commit

Permalink
Improve slightly the examples of LumiWorks. Also fix typos. (#304)
Browse files Browse the repository at this point in the history
* Insert one sentence to explain why conda install --file ./requirements-optional.txt is suggested.

* More explanations in the README.rst .

* Fix typos. Specify how to get a PMG_MAPI_KEY.

* Several minor modifs

* Minor modif, slightly more accurate wording.

* Transfer the section explaining how to install conda from the abitutorial/README.md file.

* Improve the previous commit

* And now ...

* Next trial

* Now should work

* Complete README.rst with information coming from abitutorials. Also import the manager directory from abitutorials.

* Fix formatting problems.

* More formatting fixes.

* Continue to work on the README.rst, minor modifs.

* Fix links

* Commas

* Minor correction

* Previous modif did not work

* Fixes

* Unify the environment name, now abienv everywhere (instead of possibly abipy3.6).

* Final modifs of README.rst

* Fix missing :: in README.rst , causing unformatted apprearance on github.

* Remove the managers dir, and update the associated doc.

* Write explicitly Setyawan and Curtarolo 2010

* Improve slightly the examples of LumiWorks. Also fix a typo.

---------

Co-authored-by: trunk <trunk@abinit.org>
  • Loading branch information
gonzex and gmatteo authored Nov 21, 2024
1 parent c130d73 commit df88020
Show file tree
Hide file tree
Showing 4 changed files with 17 additions and 17 deletions.
2 changes: 1 addition & 1 deletion abipy/examples/flows/run_gs_vs_kpts.py
Original file line number Diff line number Diff line change
@@ -1,6 +1,6 @@
#!/usr/bin/env python
r"""
Convergence studiy with different k-meshes
Convergence study with different k-meshes
==========================================
In this example,
Expand Down
18 changes: 9 additions & 9 deletions abipy/examples/flows/run_lumi_Eu_doped_SLA.py
Original file line number Diff line number Diff line change
@@ -1,22 +1,22 @@
#!/usr/bin/env python
r"""
Delta SCF constrained occupation method calculation, to determine luminescent properties.
=========================================================================================
Delta SCF calculation: luminescence of an Eu-doped phosphor
===========================================================
This example shows how to compute the luminescent properties of Eu doped phosphor.
It uses a 36 atoms cell of SrLiAl3N4. Two non-equivalent Sr sites are availabe for Eu, resulting
This example shows how to compute the luminescent properties of an Eu-doped phosphor.
It uses a 36 atoms cell of SrLiAl3N4. Two non-equivalent Sr sites are available for Eu, resulting
in two independent LumiWork. The creation of the supercells is done with make_doped_supercell().
Steps, for each structure:
1) Relaxation in the ground state
2) Relaxation in the excited state, starting from the relaxed ground state. Created at run-time
1) Relaxation in the ground state.
2) Relaxation in the excited state, starting from the relaxed ground state. Created at run-time.
3) Scf computation in the relaxed/unrelaxed ground/excited state (4 computations).
Even if we use minimal settings, the workflow takes around one hour to run on one core.
Filepaths of the 6 runs are stored in outdata/lumi.json of each work
A quick post-processing is automatically done at the end of a LumiWork
Filepaths of the 6 runs are stored in outdata/lumi.json of each work.
A quick post-processing is automatically done at the end of a LumiWork,
and stored in outdata/Delta_SCF.json of each work, with relevant luminescent properties
(ZPL energy, Stoke Shift, \Delta Q,...), see abipy/lumi/delta_scf.py
(ZPL energy, Stoke Shift, \Delta Q,...), see abipy/lumi/delta_scf.py .
"""

import sys
Expand Down
8 changes: 4 additions & 4 deletions abipy/examples/flows/run_lumi_NV_center.py
Original file line number Diff line number Diff line change
@@ -1,15 +1,15 @@
#!/usr/bin/env python
r"""
Delta SCF constrained occupation method calculation, to determine luminescent properties.
Delta SCF calculation: luminescence of the NV- center in diamond.
=========================================================================================
This example shows how to compute the luminescent properties of the NV- center in diamond.
It uses a 64 atoms supercell, where one C atom was replaced by one N atom and one vacancy was created.
It uses a 64-atom supercell, where one C atom was replaced by one N atom and one vacancy was created.
See Fig.3 of https://doi.org/10.1103/PhysRevB.104.045303 for the setting of electron occupation
in the ground/excited state.
Steps:
1) Relaxation in the ground state
2) Relaxation in the excited state, starting from the relaxed ground state. Created at run-time
1) Relaxation in the ground state.
2) Relaxation in the excited state, starting from the relaxed ground state. Created at run-time.
3) Scf computation in the relaxed/unrelaxed ground/excited state (4 computations).
Even if we use minimal settings, the workflow takes a few minutes to run on one core.
Expand Down
6 changes: 3 additions & 3 deletions abipy/scripts/abistruct.py
Original file line number Diff line number Diff line change
Expand Up @@ -60,8 +60,8 @@ def get_epilog() -> str:
abistruct.py abisanitize FILE => Read structure from FILE, call abisanitize, compare structures
and save "abisanitized" structure to file.
abistruct.py conventional FILE => Read structure from FILE, generate conventional structure
following doi:10.1016/j.commatsci.2010.05.010
abistruct.py proto FILE => Read structure from FILE, find possible crystallographic prototypes
following Setyawan, W., & Curtarolo, S. (2010) doi:10.1016/j.commatsci.2010.05.010
abistruct.py proto FILE => Read structure from FILE, find possible crystallographic prototypes:
in the AFLOW library of crystallographic prototypes.
See http://doi.org/10.1016/j.commatsci.2017.01.017
Expand Down Expand Up @@ -290,7 +290,7 @@ def add_format_arg(parser, default, option=True, formats=None):
# Subparser for conventional.
p_conventional = subparsers.add_parser('conventional', parents=[copts_parser, path_selector, spgopt_parser, savefile_parser],
help="Gives a structure with a conventional cell according to certain standards. "
"The standards are defined in doi:10.1016/j.commatsci.2010.05.010")
"The standards are defined in Setyawan, W., & Curtarolo, S. (2010) doi:10.1016/j.commatsci.2010.05.010")

# Subparser for proto.
p_proto = subparsers.add_parser('proto', parents=[copts_parser, path_selector],
Expand Down

0 comments on commit df88020

Please sign in to comment.