GitHub / SSCHAcode/CellConstructor / commits
A python utilities to handle with atomic structures and interfacing with common formats (xyz and quantum-espresso).
| SHA | Message | Author | Date | Stats |
|---|---|---|---|---|
| f50c3fff | merge Merge pull request #123 from SSCHAcode/fix-issues-120-47 |
Lorenzo Monacelli <m****o@g****m>
Committed by: GitHub <n****y@g****m> |
4 months ago | |
| 08388e90 | GoParallelTuple: handle reduce_op=None in serial mode | Lorenzo Monacelli <m****o@g****m> | 4 months ago | |
| 78262ff5 | merge Merge pull request #124 from SSCHAcode/fix-issue-36-broadcast |
Lorenzo Monacelli <m****o@g****m>
Committed by: GitHub <n****y@g****m> |
4 months ago | |
| d7a9d0b0 | Fix MPI broadcast 2 GB message-size limit (#36) | Lorenzo Monacelli <m****o@g****m> | 4 months ago | |
| b30ac5cd | Fix GoParallelTuple tuple truncation and Tensor2 uninitialized phonon checks | Lorenzo Monacelli <m****o@g****m> | 4 months ago | |
| ad8c6b4a | Add Phonopy Integration documentation page | Lorenzo Monacelli <m****o@g****m> | 4 months ago | |
| 0b77442b | merge Merge pull request #121 from krystophny/fix-load-phonopy-units |
Lorenzo Monacelli <m****o@g****m>
Committed by: GitHub <n****y@g****m> |
4 months ago | |
| 88b8cff8 | merge Merge pull request #122 from ManexAlkorta/master |
Lorenzo Monacelli <m****o@g****m>
Committed by: GitHub <n****y@g****m> |
4 months ago | |
| 21deadd2 | merge Merge branch 'SSCHAcode:master' into master |
ManexAlkorta <8****a@u****m>
Committed by: GitHub <n****y@g****m> |
4 months ago | |
| c7a267a6 | Version 1.7.0: fix deprecated ASE APIs in get_dyn_from_ase_phonons | Lorenzo Monacelli <m****o@g****m> | 4 months ago | |
| 0c55666b | Update test reference data to match optimized code output | Lorenzo Monacelli <m****o@g****m> | 4 months ago | |
| 311af577 | Optimize ExtractRandomStructures: replace einsum with BLAS matrix multiply (6... | Lorenzo Monacelli <m****o@g****m> | 4 months ago | |
| 57162e94 | Minor addition to generate some internal variables used in python-sscha get_f... | Manex Alkorta <m****k@g****m> | 4 months ago | |
| 162d4295 | Add eigenvector-sensitive test for load_phonopy atom assignment | Christopher Albert <a****t@t****t> | 5 months ago | |
| ca8479c9 | Fix units and force constant expansion in Phonons.load_phonopy | Christopher Albert <a****t@t****t> | 5 months ago | |
| ab30782e | Bump version 1.6.1 → 1.6.2 | Lorenzo Monacelli <m****o@g****m> | 6 months ago | |
| 7710a45f | Fixed a bug inside DiagonalizeSupercell with lo_to_splitting | Lorenzo Monacelli <m****o@g****m> | 6 months ago | |
| b9beb5e0 | Bump version 1.6.0 → 1.6.1, fix LAPACK detection fallback for conda environments | Lorenzo Monacelli <m****o@g****m> | 6 months ago | |
| bb48f288 | Add release notes for version 1.6.0 | Lorenzo Monacelli <m****o@g****m> | 8 months ago | |
| 684036b6 | Optimize SymmetrizeFCQ with vectorized coordinate conversions and q-star copying | Lorenzo Monacelli <m****o@g****m> | 8 months ago | |
| d7db321d | Add get_primitive_cell() method to Structure class | Lorenzo Monacelli <m****o@g****m> | 8 months ago | |
| e5f5ffff | Fix NameError: add missing t_main_loop_start timer in DiagonalizeSupercell_slow | Lorenzo Monacelli <m****o@g****m> | 8 months ago | |
| b462c05b | Optimize generate_supercell with O(N) set_tau_fast Fortran routine | Lorenzo Monacelli <m****o@g****m> | 8 months ago | |
| c49db941 | Optimize DiagonalizeSupercell with vectorized operations and pre-computed pha... | Lorenzo Monacelli <m****o@g****m> | 8 months ago | |
| 8da226c7 | Fixed a typo | Lorenzo Monacelli <m****o@g****m> | 8 months ago | |
| 697666c1 | Fixed an error in the lo_to_split argumento of DiagonalizeSupercell | Lorenzo Monacelli <m****o@g****m> | 8 months ago | |
| 9415f83b | Fixed the error message when the fileformat is wrong | Lorenzo Monacelli <m****o@g****m> | 12 months ago | |
| a7c9f464 | Fixed a missing error message in the file_format. | Lorenzo Monacelli <m****o@g****m> | 12 months ago | |
| 502225df | Fix another fortran error in third order | Lorenzo Monacelli <m****o@g****m> | 12 months ago | |
| 6be1e8e4 | merge Merge pull request #118 from SSCHAcode/fix_fortran_compiler |
Lorenzo Monacelli <m****o@g****m>
Committed by: GitHub <n****y@g****m> |
about 1 year ago | |
| 4228fd4a | New version. | Lorenzo Monacelli <m****o@g****m> | about 1 year ago | |
| dd6fd10b | Fixed the error of the acoustic sum rule error for using a new fortran compiler | Lorenzo Monacelli <m****o@g****m> | about 1 year ago | |
| 4a3bb935 | Fixed another spglib test | Lorenzo Monacelli <m****o@g****m> | about 1 year ago | |
| 6e014e7b | Removed the requirement for spglib<=2.2 | Lorenzo Monacelli <m****o@g****m> | about 1 year ago | |
| d4a100a8 | merge Merge pull request #117 from SSCHAcode/spglib_fix |
Lorenzo Monacelli <m****o@g****m>
Committed by: GitHub <n****y@g****m> |
about 1 year ago | |
| 62649f2e | Fix a spelling | Lorenzo Monacelli <m****o@g****m> | about 1 year ago | |
| cc4fe44e | Fixed a bug | Lorenzo Monacelli <m****o@g****m> | about 1 year ago | |
| 49f36b66 | Fixed the spglib symmetrization | Lorenzo Monacelli <m****o@g****m> | about 1 year ago | |
| 4045be71 | Fixing the interpolate mesh subroutine | Lorenzo Monacelli <m****o@g****m> | about 1 year ago | |
| c0736d9c | Fixed a small bug in the symmetries | Lorenzo Monacelli <m****o@g****m> | about 1 year ago | |
| 11128b16 | Fixed a wrong import | Lorenzo Monacelli <m****o@g****m> | about 1 year ago | |
| 00d369c4 | Now it seems that it should work. | Lorenzo Monacelli <m****o@g****m> | about 1 year ago | |
| 5f255c07 | Added a new test which can crash | Lorenzo Monacelli <m****o@g****m> | about 1 year ago | |
| a6ad39ec | merge Merge pull request #83 from SSCHAcode/asr_1d |
Lorenzo Monacelli <m****o@g****m>
Committed by: GitHub <n****y@g****m> |
about 1 year ago | |
| f86e052c | merge Merge pull request #104 from AntonioSiciliano/master |
Lorenzo Monacelli <m****o@g****m>
Committed by: GitHub <n****y@g****m> |
about 1 year ago | |
| dd4ea8f1 | Update README.md |
Lorenzo Monacelli <m****o@g****m>
Committed by: GitHub <n****y@g****m> |
about 1 year ago | |
| b8444c7d | Update requirements.txt |
Lorenzo Monacelli <m****o@g****m>
Committed by: GitHub <n****y@g****m> |
about 1 year ago | |
| 4091e3c8 | merge Merge pull request #115 from diegomartinez2/Meson_compiler_test |
Lorenzo Monacelli <m****o@g****m>
Committed by: GitHub <n****y@g****m> |
about 1 year ago | |
| 756705b0 | New CellConstructor Installation Guide (following 'mesonepigreco' review) | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 849e1449 | How to Install with a Specific Compiler Path | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| f73f58be | Advanced configuration with Meson | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 4256c7f5 | Set the correct repository and issues links | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| bb7a7d76 | Include omp for thermal_conductivity | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| f4c67271 | Maybe it needs fortranobject_c | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| ced59c9a | Change the installation method of the python modules. | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| da3aecff | Lets see if meson can work with f2py internally without wrappers. | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| ccea1acf | Taking out the editable in pip install | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| ba2a99e1 | Sorry, typo!! | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 989c5401 | It needs numpy for 'pip' installation | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 8d0a2ed9 | Test with "pip install -e ." | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 489f28f6 | Test by "removing" setup.py (setup.py -> old_setup.py) | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| f521112a | From "python setup.py install --user" to "meson install -C builddir" | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| ce20cbb1 | Translation of comments into English | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| ff49eab6 | Update wrapper3.c to new numpy and python versions | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 14ff17c2 | Cleaning code | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| fe27eeee | More clean | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 4a109961 | Clean directory | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| e804795f | Set installation guide | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| fb65a511 | Adding an installation guide | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 1a6b6e01 | Fix f2pywrappers on symph module | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 228d0232 | Old method to compile the FORTRAN libraries with f2py. | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| a3e080af | For testing... | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 5c2ee413 | Group things up | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 9eff8dba | Set the meson minimun version | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 9f0ee709 | The custom f2py wrapper may be necessary until meson is updated to a new vers... | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| d436ac83 | Update README.md | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 204a061d | Update README.md and setting the file meson.options for the mkl option | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| db8568f4 | Set an option to use Intel Math Kernel Library (MKL) in meson. Using "setup b... | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| cd70730f | Added openmp dependency for thermal_transport module | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 0c88e244 | merge Merge branch 'Meson_compiler_test' of github.com:diegomartinez2/CellConstruct... | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 8908dc4d | Removing file meson.build.test_fpm_toml | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 6119921a | Removing fpm toml files | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 94281cb9 | Remove some unused files | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 76b41e30 | Removing manual configuration, lets meson work with all automatically. | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| ad70c7ad | merge Merge branch 'master' into Meson_compiler_test | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 7611e2a5 | Test fix | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 8f11a52a | New solution for fortranobject.c | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| f32a40df | update tests | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 27559c0b | Manually adding the f2py wrappers. | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 08fbc6fa | merge Merge branch 'SSCHAcode:master' into master |
Diego Martinez Gutierrez <1****2@u****m>
Committed by: GitHub <n****y@g****m> |
about 1 year ago | |
| fb3f3771 | Removing old configurations | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| b2692705 | remove unused 'fpm' code | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| bbb75d17 | test without openblas | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 658dc9ae | Put the 'endif' | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| c5648238 | Put the dependecies in a list | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 7773b72d | Forgot to add the openblas dependency | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 91fdb4b8 | tests | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| fa5a7c2c | Adding the openblas and lapak in the comppilation of the FORTRAN modules | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 5eab0801 | Almost forgot to include the lapack and blas dependences in 'meson.build' | diegomartinez2 <d****2@y****s> | about 1 year ago | |
| 977b1905 | Include the mpi dependence and set it as not required | diegomartinez2 <d****2@y****s> | about 1 year ago |