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Author SHA1 Message Date
Atsushi Togo b0af41324f Update documentation 2023-10-19 13:11:43 +09:00
Atsushi Togo c356189bb7 Update vasp.md 2023-09-09 10:19:03 +02:00
Atsushi Togo ece6090beb Fix typo 2023-09-09 10:00:27 +02:00
Atsushi Togo 5a06a1fc8c Set version 2.7.0 2023-07-03 12:31:13 +09:00
Atsushi Togo 27855626fe Set version 2.6.0 2023-04-03 18:19:08 +09:00
Atsushi Togo 579bf556ef Update citation page 2023-01-07 11:11:26 +09:00
Atsushi Togo 9ad4906034 Set version 2.5.1 2022-12-31 07:51:04 +09:00
Atsushi Togo 04d187c30b Fix date of changelog.md 2022-12-29 22:20:49 +09:00
Atsushi Togo 18ca58a0f7 Set version 2.5.0 2022-12-29 21:36:09 +09:00
Atsushi Togo 1aa2030ab7 Fix markdown doc by pre-commit 2022-11-23 19:00:19 +09:00
Atsushi Togo cf1a4279de Update document 2022-11-12 23:29:47 +09:00
Atsushi Togo 2d89ae237e Use bibtex style reference in document 2022-11-12 23:21:14 +09:00
Atsushi Togo 8855648eb6 Update document 2022-11-04 13:02:20 +09:00
Atsushi Togo 3743f273d5 Minor update of documentation 2022-11-02 22:58:27 +09:00
Michele Simoncelli 5e52cfff1f Added citation to Article on Wigner Formulation published in PRX 2022-11-01 01:29:05 +00:00
Atsushi Togo af0310e3ea Update install.md 2022-10-06 10:51:03 +09:00
Atsushi Togo 50bcd05d98 Update install.md 2022-10-06 10:48:11 +09:00
Atsushi Togo c3d0f5e80c Set version 2.4.1 2022-10-06 09:22:47 +09:00
Atsushi Togo bb0b13ee18 Set version 2.4.0 in doc/conf.py 2022-10-05 21:55:39 +09:00
Atsushi Togo f0a67957c3 Set version 2.4.0 2022-10-05 21:45:38 +09:00
Atsushi Togo 77b2136f09 Update document for installation 2022-08-30 23:06:13 +09:00
Michele Simoncelli 1faae755c5 Modified documentation. 2022-07-04 13:05:29 +02:00
Atsushi Togo 0e33931981 Set version v2.3.2 2022-05-28 23:03:32 +09:00
Michele Simoncelli f663428b1b Added example on how to use the --wigner option with --read-gamma in La2Zr2O7. fc2 have been compressed as much as possible (they were imported from a DFPT calculation with QE) and only two temperatures are reported in the example. Output file tc_La2Zr2O7.out has been compressed to reduce the size. Total file size is now about 1.5MB (before compressing tc_La2Zr2O7.out was 2.3 MB). 2022-05-28 14:14:31 +01:00
Michele Simoncelli f60d327bc2 Added documentation for solution of the Wigner transport equation. 2022-05-25 01:00:44 +01:00
Atsushi Togo e47661953b Move phono3py-load.md in doc/ 2022-05-08 16:00:24 +09:00
Atsushi Togo b0a4064905 Update phono3py-load options 2022-05-08 15:57:05 +09:00
Atsushi Togo 831fb9799c Set version 2.3.1 of doc/conf.py 2022-05-07 11:26:07 +09:00
Atsushi Togo 48493ab42a Set version 2.3.1 2022-05-07 11:16:23 +09:00
Atsushi Togo 164c762c5a Update documentation on compilation 2022-04-11 09:11:20 +09:00
Atsushi Togo e2b3d27e60 Update document and version to v2.3.0 2022-04-09 15:23:47 +09:00
Atsushi Togo 29529cbb14 Minor fix of commmand-options doc 2022-03-23 09:16:33 +09:00
Atsushi Togo fc3727ed8a Add --scattering-event-class to documentation 2022-03-23 09:14:04 +09:00
Atsushi Togo c9c3b9875c Update documentation 2022-03-21 12:05:16 +09:00
Atsushi Togo 85d455214f Update documentation 2022-03-21 11:55:36 +09:00
Atsushi Togo 8495e4d59f Update phono3py-api document 2022-03-20 19:39:21 +09:00
Atsushi Togo 1cf0487724 Made supercell_matrix have explicitly int_ dtype and made supercell_matrix in __init__ method as a kwarg. 2022-03-19 21:47:08 +09:00
Atsushi Togo e42c8e2a15 Update document 2022-03-19 21:45:03 +09:00
Atsushi Togo a0411bd0a7 Update document (API and workflow) 2022-03-19 10:03:14 +09:00
Atsushi Togo c54712d9d7 Update install.md 2022-03-18 17:09:52 +09:00
Atsushi Togo a167e41ee8 Minor update of document 2022-03-16 17:36:17 +09:00
pre-commit-ci[bot] 0f12a0a295 [pre-commit.ci] auto fixes from pre-commit.com hooks 
for more information, see https://pre-commit.ci
 2022-02-21 22:21:20 +00:00
Atsushi Togo ccb0b868c9 Set version v2.2.0 2022-02-13 14:23:11 +09:00
Nick Papior 3635eca7be enh: major refactoring of setup.py 
Instead of manually adding compilers and flags it is
now left to the user to create the appropriate site.cfg
for configuration purposes.

This is much cleaner and provides users to fully customize the build.

This also enables pip installs, for instance I can build:

   pip3 install . -vvv

Which works.
In order for pip to fully function with the numpy versions it
is important that pip uses the oldest possible numpy version
that may be pip installed. This is what oldest-supported-numpy
is for.

The PHPYOPENMP flag is not needed. The OPENMP specification states
that any C-compiler which implements preprocessor statements should
include _OPENMP when compiling with OPENMP. Therefore we simply check
for this now. I don't know of any compilers that do not define this
flag while compiling for openmp.

When retrieving MKL from numpy there is an additional macro defined:
  SCIPY_MKL_H
so now the code checks for either this macro, or the old one (MKL_LAPACKE).

I have removed support for distutils. It is far deprecated and no installations
should use this one. So better to not rely on it.
In fact it was never used since pyproject.toml had setuptools as a requirement for
building the package. So it couldn't be used in these environments in
any case.

If this is to be adopted, then the installation documentation should be updated.
 2021-12-07 10:18:55 +01:00
Atsushi Togo 5c3ca17a16 Upadte document 2021-11-04 22:14:00 +09:00
Atsushi Togo c3af93aa37 Upadte document 2021-11-04 22:07:29 +09:00
Atsushi Togo 28dc6efe47 Update version number (v2.1.0) and changelog. 2021-11-03 09:56:21 +09:00
Atsushi Togo 1cc5e03c27 Refactoring using pre-commit setting 2021-10-15 16:49:41 +09:00
Atsushi Togo a474332773 Update document 2021-08-09 16:24:55 +09:00
Atsushi Togo 8a77869432 Update changelog. 2021-07-23 09:52:15 +09:00
Atsushi Togo 31c26e0d48 Update changelog. 2021-07-23 09:40:22 +09:00
Atsushi Togo 86897db8ce Update document for v2.0.0 2021-07-22 21:51:20 +09:00
Atsushi Togo 4e30cf8e7c rst files were transformed to md files. 2021-07-22 21:17:12 +09:00
Atsushi Togo 7561c4c878 Updated document toward v2 release 2021-07-21 10:39:47 +09:00
Atsushi Togo f00b861a6d Update installation documentation 2021-04-20 10:46:28 +09:00
Atsushi Togo a495123d50 Set version v1.22.3 and update document 2021-03-17 12:39:57 +09:00
Atsushi Togo 7864c746d9 Picked updated files from rc 2021-02-22 07:54:55 +09:00
Atsushi Togo d2c5e54706 Update document for v1.22.1 2021-02-21 18:47:31 +09:00
Atsushi Togo 87ef738b8d Set version v1.22.0 and update document for it 2021-01-29 11:19:41 +09:00
Atsushi Togo a5db044b18 Update document for the release v1.21.0 2020-09-30 22:06:55 +09:00
Atsushi Togo 7e51f9c93f Updated document for --nu option usage 2020-09-04 09:42:07 +09:00
Atsushi Togo a6a7372c5b Updated document for --nu option usage 2020-09-04 09:36:05 +09:00
Atsushi Togo 6b689aeca7 Updated sscha code 2020-08-24 17:35:40 +09:00
Atsushi Togo c858ef8aef Update document 2020-08-24 07:13:43 +09:00
Atsushi Togo f215196158 Updated for v1.20.0 release 2020-07-30 21:30:47 +09:00
Atsushi Togo 75d5500d45 Fix citation for Laurent's direct solution 2020-07-14 18:37:19 +09:00
Atsushi Togo a18e8aee90 Update documentation for v1.19.1 2020-05-04 11:13:43 +09:00
Atsushi Togo 08adcf965b Set version v1.19.1 for release 2020-05-03 10:40:37 +09:00
Atsushi Togo 8a3c83e38f Set version v1.19.0 and fixed phonopy==2.6.0 dependency 2020-05-02 19:54:43 +09:00
Atsushi Togo b880b6e748 Phono3py github repostory was moved to phonopy/phono3py from atztogo/phono3py. These updates were made following this migration. 2020-05-02 16:50:52 +09:00
Atsushi Togo 9550f7fc8a Update cutoff-pair documentation 2020-04-18 11:31:54 +09:00
Atsushi Togo ad633524fe
Merge pull request #32 from flokno/setup_mkl 
rename (optional) mkl.py to setup_mkl.py to avoids namespace clash with numpy
 2020-02-29 09:13:09 +09:00
Florian Knoop 6b79e59d49 setup.py | rename (optional) mkl.py to setup_mkl.py, avoids namespace clashes in numpy 2020-02-28 15:31:53 +01:00
Atsushi Togo fd5638ada6 Commit files that were forgotten to be committed. 2020-01-11 12:57:44 +09:00
Atsushi Togo 98a0792fd4 Update documentation to rename pwscf to qe 2019-12-28 14:52:48 +09:00
Atsushi Togo b47e745789 Update documentation of command options 2019-12-28 14:41:22 +09:00
Atsushi Togo 2e7e284cf1 Update document for v1.18.2 2019-12-22 21:06:58 +09:00
Atsushi Togo 6d0e35508f Update README.md 2019-12-22 18:12:53 +09:00
Atsushi Togo 50b6f00dd8 Update document for v1.18.2 2019-12-22 17:49:56 +09:00
Atsushi Togo 1b7faf99cc Update document for v1.18.1 2019-10-17 11:06:28 +09:00
Atsushi Togo 999c9400cf Update documentation 2019-10-10 23:02:28 +09:00
Atsushi Togo 5f6ef34075 Update documentation for v1.18.0 2019-10-09 15:14:53 +09:00
Atsushi Togo 409a3e830c Set version v1.17.0 and update documentation for v1.17.0 2019-04-18 11:55:20 +09:00
Atsushi Togo 55643c40e9 Update document 2019-04-05 14:39:00 +09:00
Antti Karttunen 58b4c65e4f Fix TURBOMOLE documentation 2019-04-01 20:07:23 +03:00
Antti Karttunen d5828f2c5e Example and documentation for the TURBOMOLE interface 2019-04-01 20:00:56 +03:00
Atsushi Togo 34e68d5916 Update document for v1.16.0 2019-03-24 22:22:45 +09:00
Atsushi Togo 8bf7cca656 Documentation update 2019-03-14 17:45:59 +09:00
Atsushi Togo 8a81df3eff Documentation update 2019-03-14 17:04:36 +09:00
Atsushi Togo 460a9c2266 Documentation update 2019-03-14 17:03:36 +09:00
Atsushi Togo 0ce5dc5e0d Merge branch 'rc' into develop 2018-11-22 18:46:35 +09:00
Atsushi Togo 59ceeb64c8 Update document on use of setting tags 2018-11-22 18:42:27 +09:00
Atsushi Togo 934b54acde Update document 2018-11-22 16:25:43 +09:00
Atsushi Togo be5471b9ba Update document 2018-11-18 20:51:08 +09:00
Atsushi Togo 8fa2a3ec57 Update document 2018-11-02 13:59:00 +09:00
Atsushi Togo 9f28adb6d3 constant_averaged_pp_interaction is renamed const_ave_pp 2018-10-17 13:34:53 +09:00
Atsushi Togo bac9ac8305 Update of LBTE document 2018-10-08 11:04:00 +09:00
Atsushi Togo 22437d5f5d Update of document and docstring for the method from grid address to grid point 2018-09-10 17:14:59 +02:00
Atsushi Togo 4a53bacfc2 Update document 2018-07-15 15:44:28 +09:00
Atsushi Togo bb8eda7b20 Update document for version 1.13.3 2018-06-20 14:35:37 +02:00
Antti Karttunen b78ae078c4 Update CRYSTAL documentation and example 2018-06-10 20:52:31 +03:00
Atsushi Togo 26db864c63 Update document to remove --lw option 2018-06-02 22:01:39 +02:00
Atsushi Togo 9a4b00303d Update document for --write-phonon and --write-gamma-details 2018-06-02 17:07:29 +02:00
Atsushi Togo 1ea40605bf Update document for v1.13.1 2018-05-17 17:52:40 +09:00
Atsushi Togo 77b31f9f06 Update document for LBTE 2018-04-10 16:31:55 +09:00
Atsushi Togo 7218d8c953 Update document 2018-04-01 16:10:50 +09:00
Atsushi Togo 01ec40fbb7 Update document 2018-03-16 16:57:04 +09:00
Atsushi Togo e5f538f548 Update document version 2018-03-16 16:44:03 +09:00
Atsushi Togo ca32c31393 Update document 2018-03-16 16:28:19 +09:00
Atsushi Togo ebcb29cf8c Update document 2018-03-15 18:11:22 +09:00
Atsushi Togo 40d97f9550 Update document on MKL lapacke install 2018-02-18 17:38:13 +09:00
Atsushi Togo 259ff60d9e Update document for changelog 2018-02-01 15:47:54 +09:00
Atsushi Togo f2db40efab Update document for removal of --tsym 2018-02-01 15:42:43 +09:00
Atsushi Togo 87cf3658d7 Update document 2017-12-18 13:09:38 +09:00
Atsushi Togo 719de85949 Write document and update script slightly for --write-phonon and --read-phonon 2017-11-29 17:54:30 +09:00
Atsushi Togo 87d6055fbd Document update for v1.12.5 2017-11-22 10:55:07 +09:00
Atsushi Togo ccab51d6f0 Document update for v1.12.5 2017-11-22 10:33:26 +09:00
Atsushi Togo 6ddfd90502 Update document for v1.12.3 2017-11-17 17:29:04 +09:00
Atsushi Togo bc71493c7e Update document for v1.12.3 2017-11-17 17:20:23 +09:00
Atsushi Togo 6776b537d8 Update document 2017-07-31 10:25:30 +09:00
Atsushi Togo ba01cf682f Update document 2017-07-31 10:22:48 +09:00
Atsushi Togo 2d14c7cf3d Update document 2017-07-27 14:22:09 +09:00
Atsushi Togo 14b0526c73 Update document 2017-07-27 14:14:28 +09:00
Atsushi Togo 77e8f3c001 Update document 2017-07-23 21:36:34 +09:00
Atsushi Togo caf7263708 Update MacOSX installation document 2017-07-23 15:47:52 +09:00
Atsushi Togo 125d899443 Update installation document 2017-07-23 15:35:12 +09:00
Atsushi Togo 683f4b8db2 Update document 2017-07-21 12:46:46 +09:00
Atsushi Togo 79df396cec Update document for installation with MKL lapacke 2017-07-15 16:50:11 +09:00
Atsushi Togo 302aecdd24 kaccum normalization for gv_by_gv (--gv option) is changed to that without dividing by primitive cell volume 2017-06-23 16:17:25 +02:00
Atsushi Togo 6b8a5b1e1f Update document for v1.11.13 2017-06-18 15:44:28 +02:00
Atsushi Togo 152d3a60a1 --zmax option is made for kdeplot. 2017-06-12 16:00:53 +02:00
Atsushi Togo 5835dcef93 --xmax is implemented for kdeplot. 2017-06-10 18:51:06 +02:00
Atsushi Togo 42251d5eb4 Update kdeplot 2017-06-09 23:55:30 +02:00
Atsushi Togo 563806b9af Update kdeplot 2017-06-09 23:43:13 +02:00
Atsushi Togo 24990d6e66 Minor update on installation 2017-06-07 14:45:41 +02:00
Atsushi Togo 710a7a866e Update document 2017-06-06 11:53:42 +02:00
Atsushi Togo bbb066cab9 Update document 2017-05-05 22:46:29 +09:00
Atsushi Togo a2891a31eb Small update of document 2017-04-29 22:06:07 +09:00
Atsushi Togo 11153cd00e Update document 2017-04-26 18:09:25 +09:00
Atsushi Togo d1e71686d0 Update document for workload distribution 2017-04-23 17:05:38 +09:00
Atsushi Togo afa625c1f6 Update document for distributing thermal cond. calc. 2017-04-10 14:09:39 +09:00
Atsushi Togo d768f34579 Update document for distributing thermal cond. calc. 2017-04-10 14:08:09 +09:00
Atsushi Togo b74f678a57 Update document for distributing thermal cond. calc. 2017-04-10 14:05:27 +09:00
Atsushi Togo cf6a3b5186 Update document for distributing thermal cond. calc. 2017-04-10 14:01:04 +09:00
Atsushi Togo b074b66d29 Update document for cutoff_pair option 2017-04-03 18:25:43 +09:00
Atsushi Togo 9fb4cceb4f Update document for cutoff_pair option 2017-04-03 17:15:05 +09:00
Atsushi Togo 2a8334d38a Update document for cutoff_pair option 2017-04-03 16:39:22 +09:00
Atsushi Togo 916160b905 Update document for --cf3_file 2017-04-02 13:27:20 +09:00
Atsushi Togo 9fef993d67 Update document for v1.11.11 2017-03-31 11:09:32 +09:00
Atsushi Togo d83ca6688d Minor update auxiliary tools document 2017-03-12 12:54:48 +09:00