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38 Commits

Author SHA1 Message Date
Axel Kohlmeyer 5f2f120b4b
improve help and error messages 2023-10-24 10:39:49 -04:00
Axel Kohlmeyer 88644306cd
add sanity check on path to LAMMPS python package folder 2023-10-24 10:39:30 -04:00
Axel Kohlmeyer d23cebf9f1
must copy wheel to olddir when -w flag is not given 2023-07-03 09:53:59 -04:00
Axel Kohlmeyer ab48b834f7
refactor python module wheel building and installation to be less prone to race conditions 2023-03-24 17:43:52 -04:00
Axel Kohlmeyer d3a23817f1
disable purging old wheel files 2023-03-16 17:25:11 -04:00
Axel Kohlmeyer 4a66389bf1
purge build folder from within install.py script 2023-03-16 16:39:34 -04:00
Axel Kohlmeyer deac9f05b1
move the created wheel to the build folder at the end 2022-06-17 08:05:28 -04:00
Axel Kohlmeyer 18f9e5836b
support installing the built wheel into virtual environment, if active 2022-06-17 06:52:25 -04:00
Axel Kohlmeyer ef48fd2d9c remove unused imports 2022-06-12 23:36:43 -04:00
Axel Kohlmeyer 886ad8359e
use venv instead of virtualenv 2022-05-28 04:45:52 -04:00
Axel Kohlmeyer 0be14d4ed8
move basename operation from setup.py to install.py 2022-02-27 07:02:39 -05:00
Axel Kohlmeyer 7fd41bea6a
add some comments to the refactored scripts to explain technical details 2022-02-25 20:10:13 -05:00
Axel Kohlmeyer 578a7cc54c
document and handle the case of a previous distutils installation. 
in this case 'make install-python' should not continue but instead
it now aborts and asks the user to do a manual uninstall
 2022-02-25 16:10:46 -05:00
Axel Kohlmeyer 511678017e
update inline docs and add -n/--noinstall flag to skipp installation 2022-02-25 13:44:47 -05:00
Axel Kohlmeyer 033045a534
need to check if virtualenv creation failed and exit with a suitable error message 2022-02-25 13:20:34 -05:00
Axel Kohlmeyer f0260c3395
restore exception handling with enforce --user install for older pip versions that don't do that automatically 2022-02-25 09:33:26 -05:00
Axel Kohlmeyer 4630a5ffb8
must create virtualenv with same python we selected to run install.py 2022-02-25 08:43:38 -05:00
Axel Kohlmeyer 4b7731e831
update install.py script to build a wheel and install that 2022-02-25 00:24:16 -05:00
Axel Kohlmeyer fde2295685
add comments to suppress useless warnings from LGTM 2021-05-31 12:01:50 -04:00
Axel Kohlmeyer 09c19a936b
update URLs in source code and manual 2021-05-24 14:18:20 -04:00
Axel Kohlmeyer c324d754a0
when installing the LAMMPS python package create a valid version id 2021-04-12 10:51:44 -04:00
Axel Kohlmeyer 2dd3b368cd
do not install mliap python support for python 2.x 2021-02-09 20:57:08 -05:00
Nicholas Lubbers cf3ae8cdd2 switch setuptools back to distutils 2020-12-22 09:59:50 -07:00
Nicholas Lubbers e7fa0a6bac Changes to MLIAP python 
- update lammps python package to use setuptools
- refactor MLIAP classes into lammps python package

lammps.mliap package
- change TorchWrapper to use dtype and device as arguments
- turn activation of mliappy into functions (was a class)
- add a check to see if python interpreter is compatible
  with python lib calls internal to lammps

mliap_model_python_couple.pyx:
- load models ending in '.pt' or '.pth' with pytorch rather than pickle
 2020-12-21 11:51:10 -07:00
Richard Berger aca2eefce5
Transform LAMMPS Python module into package 
- Moves lammps.py into its own package
- Imports entire module in __init__.py
- Changes both how legacy and CMake build systems install
- Added traditional setup.py for Python-only installation

Note: the CMake install target runs setup.py build and install
in a way that produces files in CMAKE_BINARY_DIR/python instead
of python/build. This is to maintain out-of-source compilation
support.
 2020-12-15 15:11:21 -05:00
Axel Kohlmeyer 77e323d28c
prefix option in install.py not needed 2019-03-26 21:55:07 -04:00
Axel Kohlmeyer 0edb82eb5e
update format 2019-03-25 17:14:58 -04:00
Axel Kohlmeyer b0a741fc58
add support for --prefix to python module installer 2019-03-25 16:51:35 -04:00
Axel Kohlmeyer 0f030acc59
refactoring python module installer script to be (more) platform neutral and compatible with conventional make and CMake builds 2019-03-22 11:59:15 -04:00
sjplimp c3a95c782b git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@15039 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-05-12 13:53:40 +00:00
sjplimp a70623ee43 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@14592 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2016-02-15 15:30:15 +00:00
sjplimp 79e142b2ca git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@13511 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2015-07-02 19:09:11 +00:00
sjplimp d91cbdf923 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@10063 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2013-06-10 15:01:13 +00:00
sjplimp 2e7bd3367f git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8672 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-08-15 19:49:01 +00:00
sjplimp 4486372868 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8670 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-08-15 14:34:23 +00:00
sjplimp 7487754a4d git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8659 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-08-14 20:20:39 +00:00
sjplimp 7f5e8cb896 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8656 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-08-14 20:13:20 +00:00
sjplimp 1512b14f98 git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@8649 f3b2605a-c512-4ea7-a41b-209d697bcdaa 2012-08-14 15:40:43 +00:00