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Could be python version #188

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7632306
Python draft
richardicooper Dec 18, 2019
e753921
Lookup exe path
richardicooper Dec 18, 2019
a259f7c
Python stuff
richardicooper Feb 5, 2020
1f1f063
Update .gitignore
richardicooper May 18, 2020
f45fc5d
Update python embed code
richardicooper May 18, 2020
47ac0b6
Merge branch 'master' into could_be_python_version
richardicooper May 18, 2020
46c18bc
Merge branch 'master' into could_be_python_version
richardicooper Jun 20, 2020
1f187bf
Update .gitignore
richardicooper Nov 11, 2020
405c284
Make the python dll load dynamic (on Win)
richardicooper Nov 14, 2020
5170d7e
Merge branch 'master' into could_be_python_version
richardicooper Nov 14, 2020
0749114
Set python headers include for non-gui version!
richardicooper Nov 14, 2020
30ed68c
Optimizations...
richardicooper Nov 15, 2020
8250636
Call LoadLibraryW explicitly on Windows (non-gui version)
richardicooper Nov 15, 2020
6590278
Update intel make for python embed.
richardicooper Nov 16, 2020
a2f001a
inlucde pyembed folder in distrib
richardicooper Nov 16, 2020
3903569
Clear all but __builtin__ and crys_ variables between file calls.
richardicooper Nov 18, 2020
fa76bf1
Search out python libs on non WIN32 platform
richardicooper Nov 18, 2020
b16b126
ifdef in some win32 non-win32 differences
richardicooper Nov 18, 2020
dd3eb3a
Some fixes for linux
richardicooper Nov 18, 2020
a99245a
Comment had become uncommented.
richardicooper Nov 18, 2020
e14d5ac
Add pythonlibs to command line helper version
richardicooper Nov 18, 2020
891569a
Fix pythonhome on linux
richardicooper Nov 19, 2020
90c8ce4
Add CRY_OSWIN32 def to Intel defintions for c files (not just fortran)
richardicooper Nov 19, 2020
19cfb15
Type DCRY_OSWIN32 -> CRY_OSWIN32
richardicooper Nov 19, 2020
1714bd1
Update minimum cmake version
richardicooper Jan 8, 2021
de62190
Add crys_run module (in progress)
richardicooper Jan 8, 2021
f6c1d7a
Test (python) script
richardicooper Jan 8, 2021
76ad067
In progress - adding more dynamically loaded functions
richardicooper Jan 9, 2021
ede682a
In progress still. Fixed DLL loads, still exception throwing problems…
richardicooper Jan 9, 2021
16199c7
Exception problem fixed.
richardicooper Jan 9, 2021
42f9b90
Try entry point for Py -> crystals
richardicooper Feb 6, 2021
317211a
Fixing main loop of CRYSTALS to allow calls from python routine
richardicooper Feb 7, 2021
40a7343
Quick checkin - working .run() interface.
richardicooper Feb 10, 2021
772323f
Merge branch 'master' into could_be_python_version
richardicooper Mar 5, 2021
19d79ea
Merge branch 'master' into could_be_python_version
richardicooper Mar 6, 2021
27ca6ca
Merge pull request #233 from ChemCryst/master
richardicooper Jul 1, 2021
63edf36
Update .gitignore
richardicooper Sep 6, 2021
411b23a
Update CMakeLists.txt
richardicooper Sep 6, 2021
d5c52c4
Merge branch 'master' into could_be_python_version
richardicooper Sep 6, 2021
bb161e1
Add variable declaration for non-gui version
richardicooper Sep 7, 2021
1a22a11
Include getcommand function for non-gui
richardicooper Sep 7, 2021
80a5592
Build the getcom mod for cl version
richardicooper Sep 7, 2021
8109176
Include module directory for non-gui
richardicooper Sep 7, 2021
8c05682
Update ric.py
richardicooper Sep 7, 2021
418f112
Py libs in all versions on this branch
richardicooper Sep 7, 2021
0de9138
Enable runtime python link on VC compiler
richardicooper Sep 8, 2021
7d56307
Add python function defines to linux version (compile time linking)
richardicooper Sep 10, 2021
2823227
Switch on usepy flag for linux build for now
richardicooper Sep 10, 2021
6dbe9ca
Put python libraries in link for linux
richardicooper Sep 10, 2021
abb9f3d
Allow py and non-py builds in CMakeLists
richardicooper Sep 13, 2021
527add5
Python tests
richardicooper Sep 13, 2021
bd99ab0
Fix indent
richardicooper Sep 13, 2021
853556d
Stop action on nmake error. Fix python ifdefs in top CRYSTALS loop
richardicooper Sep 13, 2021
dbc8a90
Some simplification. Default usePY to on.
richardicooper Sep 13, 2021
6755707
Lost a parenthe
richardicooper Sep 13, 2021
a61093c
Move pyembed folder
richardicooper Sep 14, 2021
8bad9a0
Add a python only workflow for Intel builds
richardicooper Sep 14, 2021
4e9729e
Copy WIN32PY precomp only on WIN32, PY version
richardicooper Sep 14, 2021
14a954f
Include pyembed folder only in python version installer
richardicooper Sep 14, 2021
4cb6bd7
Include python in installer filename (for python version).
richardicooper Sep 14, 2021
a5b2165
Add python set message for debugging
richardicooper Sep 14, 2021
ffec2b1
Remove XERRRS include and unused variables therein
richardicooper Sep 14, 2021
7fc9262
Fix path of installer for crystals python version
richardicooper Sep 14, 2021
1b47212
Installer needs [Dirs] section as well as [Files] for pyembed folder.
richardicooper Sep 14, 2021
883fde7
Some messages from inno compiler to help debug
richardicooper Sep 14, 2021
84df724
Fix pragma warning for debug
richardicooper Sep 14, 2021
015ea32
Try without py check to test for pyembed inclusion.
richardicooper Sep 14, 2021
eca5a23
Use preprocessor to exclude python bits from non-python version
richardicooper Sep 14, 2021
082c64a
Copy py files into script folder
richardicooper Sep 15, 2021
5331fe6
Echo the python version
richardicooper Sep 20, 2021
498a592
Python changes
richardicooper Sep 21, 2021
ae7d241
Fix for zero length variadics macros .
richardicooper Sep 22, 2021
9ab1e56
Fix missing define for linux version
richardicooper Sep 22, 2021
ce86355
Start of KGEDPY routine in genedit
richardicooper Sep 22, 2021
7ee084d
Continue kgedpy development. Can now retrieve list data, py conversio…
richardicooper Sep 23, 2021
3233977
Wow, this actually works.
richardicooper Sep 24, 2021
d0ec984
Memory leaks in python call
richardicooper Sep 27, 2021
6e1ea9d
Missing #defines for linux python C API
richardicooper Sep 27, 2021
502f6a3
Start of CMakelists tidy
richardicooper Oct 31, 2021
aea1b52
Fix non-gui build
richardicooper Oct 31, 2021
16cd078
FIX link lib signatures
richardicooper Oct 31, 2021
37f39c1
Use interface (fake) library to propagate properties
richardicooper Oct 31, 2021
62253e2
Fix USEWX definition
richardicooper Oct 31, 2021
ab6949e
Move interface lib dependencies into subfolder CMakeLists
richardicooper Oct 31, 2021
c02f978
Progress
richardicooper Nov 1, 2021
df7f23b
Move opengl dependency after other libraries.
richardicooper Nov 2, 2021
e26472c
Add compile_definitions to script and datafile production
richardicooper Nov 2, 2021
648d353
Remove fopenmp flag from Cameron lib (causes debug recursion check to…
richardicooper Nov 4, 2021
66ce54b
Update testsuite.pl
richardicooper Nov 8, 2021
b89cba0
Merge branch 'master' into download-python-deps
richardicooper Nov 8, 2021
577fd92
Update testsuite.pl
richardicooper Nov 8, 2021
e813f57
Merge branch 'master' into download-python-deps
richardicooper Nov 9, 2021
fe72db7
Check compile commands
richardicooper Nov 9, 2021
163c0f5
Log perl cl for info
richardicooper Nov 9, 2021
d913d9a
Fix syntax
richardicooper Nov 9, 2021
f55e8b4
Use CrystalsDefines for compiler flags for script and datafiles
richardicooper Nov 9, 2021
5639a44
Updated test output
richardicooper Nov 9, 2021
a207df4
Set OSLINUX flag
richardicooper Nov 9, 2021
061d38a
Which way are definitions propagated?
richardicooper Nov 9, 2021
02d656e
Linux gui test output updates
richardicooper Nov 9, 2021
a3c8351
Fix script and datafile compile defines
richardicooper Nov 10, 2021
f068251
Check L41 is up to date before starting
richardicooper Nov 11, 2021
1959833
Revisions to command line version bondcalc logic
richardicooper Nov 11, 2021
f5eb805
Update bond list before #dist
richardicooper Nov 11, 2021
1faccf5
Recalc bonds for perhydro if needed
richardicooper Nov 11, 2021
89be655
Last? set of updates.
richardicooper Nov 11, 2021
ff4dd49
Remove #trial test, update regex 79
richardicooper Nov 11, 2021
016705f
Format changes. Something up with INWGH sgd test - run again
richardicooper Nov 11, 2021
c03ee49
Final final?
richardicooper Nov 11, 2021
c9fbc56
Discard shapering3 starting coords - maybe too unstable.
richardicooper Nov 12, 2021
d3178cf
Changes to shapering test
richardicooper Nov 12, 2021
051461b
Merge pull request #261 from ChemCryst/download-python-deps
richardicooper Nov 13, 2021
7ff590c
Deal with copying .py files
richardicooper Nov 15, 2021
7d1a714
Example py script to read from registry
richardicooper Nov 15, 2021
e5c8f9b
Add discamb2tsc location to preferences dialog
richardicooper Nov 15, 2021
0b9471b
Compile commands for py branch
richardicooper Nov 15, 2021
88b5ca3
Put openmp flag back on Fortran builds
richardicooper Nov 15, 2021
3b3331d
Qopenmp flag changes
richardicooper Nov 16, 2021
72aa4f7
Merge pull request #262 from ChemCryst/test-compile-options-py
richardicooper Nov 16, 2021
5639dd5
Wrap long lines passed to lineout function
richardicooper Nov 17, 2021
d2b6d34
Merge branch 'could_be_python_version' of https://github.com/ChemCrys…
richardicooper Nov 17, 2021
3b8cca4
Clear error flags between py script runs
richardicooper Nov 18, 2021
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416 changes: 416 additions & 0 deletions .github/workflows/CI-intel-python.yml

Large diffs are not rendered by default.

12 changes: 10 additions & 2 deletions .github/workflows/CI-intel.yml
Original file line number Diff line number Diff line change
Expand Up @@ -190,8 +190,8 @@ jobs:
set CRYVMINOR=${{ steps.get_version.outputs.minor }}
set CRYVPATCH=${{ steps.get_version.outputs.patch }}
echo Commit SHA: %CRYSVNVER% Version: %CRYVMAJOR%.%CRYVMINOR%.%CRYVPATCH%
cmake .. -G"NMake Makefiles" -DuseGUI=${{ matrix.guiflag }} -DCMAKE_SH="CMAKE_SH-NOTFOUND" ${{ matrix.wxoptions }} -DCMAKE_BUILD_TYPE=${{ matrix.release }} -DuseCustomMKL=yes
nmake
cmake .. -G"NMake Makefiles" -DuseGUI=${{ matrix.guiflag }} -DCMAKE_SH="CMAKE_SH-NOTFOUND" ${{ matrix.wxoptions }} -DCMAKE_BUILD_TYPE=${{ matrix.release }} -DuseCustomMKL=yes -DusePY=no -DCMAKE_EXPORT_COMPILE_COMMANDS=on
nmake || exit /b %ERRORLEVEL%
copy ..\wx\lib\vc14x_x64_dll\wxmsw314u_stc_vc14x_x64.dll .
copy ..\wx\lib\vc14x_x64_dll\wxmsw314u_core_vc14x_x64.dll .
copy ..\wx\lib\vc14x_x64_dll\wxmsw314u_gl_vc14x_x64.dll .
Expand Down Expand Up @@ -327,6 +327,14 @@ jobs:
# name: executable-outputs-win64-${{ matrix.cl }}
# path: ci

# Could be useful for debugging
- name: Upload compile_commands
uses: actions/upload-artifact@v1
with:
name: commands-win64-${{ matrix.cl }}-${{ matrix.release }}
path: ci/compile_commands.json



- name: Build installer
if: ${{ matrix.cl == 'gui' }}
Expand Down
4 changes: 3 additions & 1 deletion .github/workflows/ci-linux.yml
Original file line number Diff line number Diff line change
Expand Up @@ -17,6 +17,7 @@ jobs:
matrix:
cl: [gui, nogui]
release: [debug, release]
withpython: [yes, no]
include:
# Setup some GUI/NOGUI specific variables
- cl: gui
Expand Down Expand Up @@ -61,8 +62,9 @@ jobs:
- name: Build CRYSTALS linux
working-directory: ci
run: |
cmake -DuseGUI=${{ matrix.guiflag }} -DuseOPENMP=no -DCMAKE_BUILD_TYPE=${{ matrix.release }} ..
cmake -DCMAKE_EXPORT_COMPILE_COMMANDS=on -DuseGUI=${{ matrix.guiflag }} -DuseOPENMP=no -DusePY=${{ matrix.withpython }} -DCMAKE_BUILD_TYPE=${{ matrix.release }} ..
make -j2
cat compile_commands.json

#
- name: Test CRYSTALS linux
Expand Down
5 changes: 5 additions & 0 deletions .gitignore
Original file line number Diff line number Diff line change
Expand Up @@ -58,12 +58,17 @@ script/old-bak-files

#common build folders
b/
c/
e/
d/
g/
i/
c/
n/
p/
t/
pi/
pp/
cl/
nm/
o/
Expand Down
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