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2617 Commits

Author SHA1 Message Date
Matteo Giantomassi cc21d40925 Use colormap in plot_gruns_scatter by default 2018-08-10 14:31:41 +02:00
Matteo Giantomassi d262557500 Remove gp_qha from travis 2018-08-09 22:46:37 +02:00
Matteo Giantomassi 297ae2d758 Merge branch 'qha' of https://github.com/gpetretto/abipy into gp_qha 
* 'qha' of https://github.com/gpetretto/abipy:
  use amu_symbol
  finite difference gruneisen
 2018-08-09 21:23:47 +02:00
Matteo Giantomassi c4b4854f48 Merge branch 'develop' into gp_qha 
* develop:
  Fix wrong k-labels if path contains symmetry equivalent points
 2018-08-09 21:23:03 +02:00
Matteo Giantomassi 7b9b18fd23 Fix wrong k-labels if path contains symmetry equivalent points 2018-08-09 20:59:31 +02:00
Matteo Giantomassi 0e948aa447 Add abistruct keq command to check whether two k-points are symmetry equivalent 2018-08-09 12:35:44 +02:00
Guido Petretto ccc46b1bdd use amu_symbol 2018-08-09 02:36:33 +02:00
Guido Petretto 7998876a51 Merge branch 'qha' of https://github.com/gpetretto/abipy into qha 2018-08-09 01:35:35 +02:00
Guido Petretto bd4d7fca80 finite difference gruneisen 2018-08-09 01:35:02 +02:00
Guido Petretto 1754602171
Merge pull request #10 from abinit/gp_qha 
Migrate to PMG tensors
 2018-08-09 01:34:39 +02:00
Matteo Giantomassi 61b6133efd Use pmg Tensor for anaddbnc.emacro 2018-08-08 17:48:49 +02:00
Matteo Giantomassi a4f35e1302 Replace old tensor objects with pmg tensors 2018-08-08 01:17:26 +02:00
Matteo Giantomassi 3d8ac10c87 anaget_emacro_and_becs now return DielectricTensor object 2018-08-07 17:13:43 +02:00
Matteo Giantomassi 2a4b03c98a Travis again 2018-08-07 16:56:10 +02:00
Matteo Giantomassi e9f668fd07 Regenerate dfpt_from_gsinput_strain.json 2018-08-07 16:27:19 +02:00
Matteo Giantomassi cf3e9e80ab Fix travis 2018-08-07 16:06:50 +02:00
Matteo Giantomassi ce6e191734 Fix travis.yml 2018-08-07 15:35:55 +02:00
Matteo Giantomassi be75668325 Store ddb.stress in Gpa 2018-08-07 15:27:41 +02:00
Guido Petretto 1e1b676ae3
Merge pull request #9 from abinit/gp_qha 
Elastic stuff
 2018-08-06 23:26:16 +02:00
Matteo Giantomassi 573afd09f7 Travis 2018-08-06 16:34:02 +02:00
Matteo Giantomassi 5e94f9fec6 Move ElasticWork to dfpt_works 2018-08-06 02:41:00 +02:00
Matteo Giantomassi 5fad77ae64 Encaspulate logic used to run AnaddbTask 2018-08-05 01:22:36 +02:00
Matteo Giantomassi 619eca12ae Merge branch 'qha' of https://github.com/gpetretto/abipy into gp_qha 
* 'qha' of https://github.com/gpetretto/abipy:
 2018-08-04 23:02:23 +02:00
Matteo Giantomassi 7050aa5711 Mv ElasticComplianceTensor to abiflows 2018-08-04 23:02:17 +02:00
Matteo Giantomassi c90843bf38 Merge branch 'develop' into gp_qha 
* develop:
  Add option to translate sites into the unit cell
  Clean modifications of README.rst in abipy. (#165)
  Make README.rst more complete. (#164)
  Fix typos ; minor style improvements. (#163)
 2018-08-03 18:28:27 +02:00
Matteo Giantomassi 7d06162e2f Add option to translate sites into the unit cell 2018-08-03 16:29:34 +02:00
Matteo Giantomassi f95cb8d5c2 Merge branch 'develop' of https://github.com/abinit/abipy into develop 
* 'develop' of https://github.com/abinit/abipy:
  Clean modifications of README.rst in abipy. (#165)
  Make README.rst more complete. (#164)
  Fix typos ; minor style improvements. (#163)
 2018-08-03 16:18:57 +02:00
Matteo Giantomassi c67ef566be Use elastflag 3 instead of 5 2018-08-03 16:05:13 +02:00
Guido Petretto ab419986f9
Merge pull request #8 from abinit/gp_qha 
Add DdbRobot.find_duplicated_entries
 2018-08-02 00:58:08 +02:00
Matteo Giantomassi 452eeba670 Merge branch 'qha' of https://github.com/gpetretto/abipy into gp_qha 
* 'qha' of https://github.com/gpetretto/abipy:
  fix has_at_least_one_atomic_perturbation
  change elastic API and update DDB test file
 2018-08-02 00:56:03 +02:00
Matteo Giantomassi 5ed5e42c83 Add DdbRobot.find_duplicated_entries 2018-08-02 00:51:08 +02:00
Guido Petretto cb50424673 fix has_at_least_one_atomic_perturbation 2018-08-02 00:47:58 +02:00
Guido Petretto 7448598589 change elastic API and update DDB test file 2018-08-02 00:07:35 +02:00
gonzex b6ec7dcace Clean modifications of README.rst in abipy. (#165) 
* 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.
 2018-08-01 14:24:03 +02:00
Guido Petretto babcebc0fd
Merge pull request #7 from abinit/gp_qha 
Test (i,j) and (j, i) if select=all
 2018-08-01 09:33:30 +02:00
gonzex 74b58de229 Make README.rst more complete. (#164) 
* 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
 2018-07-31 22:39:07 +02:00
Matteo Giantomassi 33a8d80ac2 Test of (i,j) and (j, i) if select=all 2018-07-31 18:49:26 +02:00
Guido Petretto b96f42faca
Merge pull request #6 from abinit/gp_qha 
Use kptopt 2 for strain inputs
 2018-07-31 15:17:44 +02:00
Matteo Giantomassi dab7ccf7a4 Use kptopt for strain inputs 2018-07-31 14:43:55 +02:00
Guido Petretto 548d8470ef
Merge pull request #5 from abinit/gp_qha 
Support for D0, D1 derivatives in DdbFile + ElasticData refactoring
 2018-07-31 10:35:22 +02:00
Matteo Giantomassi 694a6e4013 Merge branch 'develop' into gp_qha 
* develop:
  Propagate smearing in Ebands.interpolate
  cosmetic changes
 2018-07-30 18:31:58 +02:00
Matteo Giantomassi a1e87694af DDB: add support for D1, D3 2018-07-30 17:19:14 +02:00
Matteo Giantomassi 02aa0a9078 ElasticData API + fix bug in ddb parser if file has not been produced by mrgddb 2018-07-29 22:26:31 +02:00
guido 56b19436ba anaget_elastic 2018-07-28 11:54:46 +02:00
gonzex 4510f1d4e4 Fix typos ; minor style improvements. (#163) 
* 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.
 2018-07-27 23:12:25 +02:00
Guido Petretto 5a5df98107
Merge pull request #4 from abinit/gp_qha 
piezo does not need transpose
 2018-07-27 14:37:26 +02:00
Matteo Giantomassi 18110987d0 piezo does not need transpose 2018-07-27 14:33:22 +02:00
guido 71d7a5a4eb update naming 2018-07-27 11:54:51 +02:00
guido 677bfe0639 fix elastic module 2018-07-27 11:32:51 +02:00
Matteo Giantomassi 805357233a Propagate smearing in Ebands.interpolate 2018-07-27 02:58:50 +02:00