- Adding deepcopy of q to avoid it being modified internally (
afe48ce)
- Update ccs_ase_G2B.py (
e34b03b)
- Fixed export FF script to account for crashes (
6b8d1a1) - ccs_export_sktable.py: Removed redundant AA to Bohr conversion (
a829f9c)
- Adding rmse.json output (
be6d5bc)
- Small change to README to check ci-cd change (
12e0f92)
- ccs_fetch: Removed redundant print statements (
60d39d9)
- Fixed error for systems with no PBC (
d5e01fb)
- ccs_fetch: Sorting elements alphabetically dict_species (
822f5cd)
- ccs_validate: Adding deepcopy to make sure that dicts are not muted globally (
6003e62)
- ccs_validate: Adding deepcopy to make sure that dicts are not muted globally (
b39924f) - objective.py: Bug in assignment of exp_c (
e9db52e)
- Adding exporting of GULP and LAMMPS splines (
01f9e97)
- ccs_ase_calculator: Working implementation of stress tensor (
4e61924)
- Adding stress tensor calculation example (
ea8d823)
- First attempt at adding a pruning feature (
0722c74)
- ccs_validate: Adding linear calculator to fix empty database entries (
66c5ee2) - Do more include_forces checks (
13d3cb7)
- Adding iterative fitting tutorial (
2cb50eb)
- Remove print statements (
81f709b) - Add more print statements (
18fa1f2) - Add more print statements (
733b01d) - Add pyproject 0.13.2 (
e51bcdd) - Add pyproject 0.13.2 (
345d55e)
- Updated basic tutorial for presentation (
9269571) - Updated basic tutorial for presentation (
766900d) - Removing large files (
7b819bc) - Adding ZnO to examples (
4e540a5)
- Adding dense spline table and Pedone fit to export_FF (
10411d6) - Fix ridge regression implementation (
eb0bf99)
- Updating MD tutorials (
981008e)
- Adding NaCl MD tutorial (
8db22cf)
- Adding ridge regression (
c3f3b96)
- ccs_export_FF: Remove Greek symbols (
c0b2595)
- Adding forces to mode CCS2Q (
57deedb)
- Adding materials for kickstarting a ccs fit (
f303357)
- LJ.db: Adding LJ.db to basic example (
caaa664)
- Delete correlation gif which has been replaced (
e1de6d7)
- Add funding from eSSENCE (
6a89c54)
- New logo! (
1667953) - New logogit add logo.png ! (
32cced5) - Adding logo generating notebook to this branch (
aa30db2) - Trying gif as logo (
251e408) - Add gif for logo (
205a3ad)
- Updated the output of the merging interval routine (
6ef3084)
- Adding comments for potential force weighting (
748bbdb)
- README: Add python version shield (
7da132d)
- Add (not so great) ZnO example (
9d77bee)
- README: Fixed overview (
1667fc9)
- README: Update README to reflect new features (
99bd3a1)
- Basic_Tutorial: Adding FF fitting to basic example (
7399fe8)
- init.py: Adding script functions to ccs_fit namespace (
88f6e95) - ccs_validate.py: Add force validation option (
1ca5c0e) - Adding executable for force field fitting (
cd8b883) - Adding fitting of standard Force Field parameters (
51de91b) - Fitting FF (
fe9e645)
- Corrected adding calculator to ccs_fit namespace (
fa56e34) - Fixed executable for FF fitting (
a6c6440) - Add nice command line intro (
4b84dea)
- Basic_Tutorial: Adding FF fitting to basic example (
c8f099c) - Adding force fitting to examples (
88370e6) - Change title of basic tutorial in docs (
0e2aabe)
- Fixed basic tutorial for github pages (
bf549c6)
- Updated documentation example (
9c5118a)
- Fix typos (
d1a5c4a)
- Cleaning up examples (
aa0d50f) - Clean up examples (
b034c32) - Clean up examples (
6dd096e) - Clean up examples (
dd8aaaa) - Updated examples with CCS (
1d9e3d7) - Cleaned up basic tutorial (
07a419e) - Cleaned up basic tutorial (
6ade6cd)
- Merge branch 'search_optimise' (
cb14905) - Adding point input option for switch search (
4d44e16) - Adding switch point search based on predefined points (
893bf06) - spline_functions: Adding new attributes to twobody class to deal with more explicit switch searching algorithms (
dea4e54) - objective.py: Allowing more advanced switch search routines (
cdf17df)
- Added sorting of elements (
acafd63)
- Reinstating Basic Tutorial (
96c50c9) - Cleaning up search mode example (
94a780a) - Added unconstrained fit notebook (
05c26f7) - Updated search mode tutorials (
e71718c) - Updated search mode example (
67abef1) - Updated example for search mode using predefined points (
102922a) - examples: Adding example to deal with search mode options (
06aacd4) - conf.py: Updated title to CCS_fit (
64b9069)
- Updated basic tutorial (
f5c99b6)
- README: Updated shields (
82a082a)
- Fixed pip install command code block (
672d361)
- Merging force fitting functionality into main (
45e95ad)
- README: Change to reflect namechange to ccs_fit (
6fd5920) - README: Change to reflect namechange to ccs_fit (
08e6421)
- Adding pymatgen and scikit-learn installation instructions to examples (
8643266)
- Adding metadata to pyproject.toml (
c35ac7a)
- Updated installation guide with pip (
65ca509)
- README: Removed shield url in text (
5dca9e7)
- Fixed typo in regression.py (
efa9464)
- Added warning to CCS_regressor (
da9a70d)
- Complete merge (
65df0ee) - Fixed typo in objective.py (
c0240ac) - Added dependency to poetry lock (
3caac56) - Fixed bugs regarding testing of existing files (
e794c66)
- Made examples compliant with recent changes (
9d38851)
- Updated install guidelines in README (
361b688)
- Manually bump version number (
007114e)
- Merging intervals featured completed (
e1e8f9c)
- Merge implementation of empty intervals in the splines (
c8d0eff)
- README: Added funding acknowledgement and authors (
bf8277b)
- Update README.md to improve installation guide (
95f9c6c)
- Simplyfied the routine for shifting spline-table from rigth-aligned to left-aligned (
0d06dca) - Simplyfied the routine for shifting spline-table from rigth-aligned to left-aligned (
255f161)
- Add version to ccs initialisation (
2880ba1) - Removed a bug related to the trimming of inner part of the spline before printing in left aligned format have been fixed. (
21a2fba) - Removed a bug related to the trimming of inner part of the spline before printing in left aligned format have been fixed. (
64e34d6)
- Debugging Xx-Xx twobody term error involving empty Li-Li dataset (
8402e2c)
- README: Updated installation guide to include pip install poetry (
b7932b7)
- Changed copyright header files (
e4b13e9)
- Fixed attribute imports to ccs module (
f50327f) - init.py: Fixed import statements (
d918a79) - init.py: Fixed import statements (
b0522a0) - init.py: Fixed import statements (
4ae81c3)
- Add examples for interface with LAMMPS (
8e35bdf) - Spline table in LAMMPS readable format without the exponential head part. (
1250808) - Added direct call of main functions in bin (
b678dee) - Add automatic cd to ci-cd workflow (
02209c8) - Add documentation ccs.ase_calculator.ccs_ase_calculator.CCS (
0e2d5dd)
- Manually override version (
7f778d8) - init.py: Fixed import statements (
c610455) - Revert to old version almost complete (
c01ca3f) - Merging old version into master (
00026c9) - Going back to old working version, new tag 0.5.1 (
2d39dad) - Changed literal string identifiers to " (
f94bfa0) - Adding autodocs to pyproject.toml did not work (
3505c0b) - Trying to fix the reference to an example notebook in the (
4347339) - Automatic documentation update was already implemented (
86a8e85) - Just trying to fix the ci-cd crashes on github (
41fb7db) - Fixed wrong name of git branch in pyproject.toml (
ee2c894) - Trying to fix syntax error in CI-CD.yml (
fedba02) - Fixed testing routine (
1ecb1b2) - Added pandasw dependency (
647cfe3) - Added sympy dependency and updated license in pyproject (
91018ac) - Made changes to the CI-CD workflow again (
53eedf7) - Copied pycounts version to see what goes wrong (
f144e8d) - Copied pycounts version to see what goes wrong (
69f1907) - Made changes to the CI-CD workflow again (
bec7801) - Made changes to the CI-CD workflow again (
521dc33) - Made changes to the CI-CD workflow again (
1a615a1) - Made changes to the CI-CD workflow again (
1c53e04) - Made changes to the CI-CD workflow again (
f2d60ee) - Made changes to the CI-CD workflow again (
7e3e53c) - Made changes to the CI-CD workflow again (
530eb4f) - Made changes to the CI-CD workflow (
a536eb4) - Fixed automatic loading of the original functions in the bin/ folder (
18975a0) - Added dependency on tqdm (
7b44aee) - Fixed reference to CCS calculator (
99e4238)
- Updated directory tree (
14b3517) - README.md: Cleaned up directory tree (
53e8f63) - Updated README.md (
d217a5c) - Adding notebook directly to examples, relative linking not working (
9b1b28e) - examples.md: Going back to old relative link (
f0d3688) - examples/gen_css.ipynb: Adding notebook to original location to test relative link (
c0683cb) - examples.md: Changing relative link to example notebook (
09e9eba) - index.md: Removed direct link to example notebook in index.md to see if it still runs (
4eda053) - Moving example in docs folder to see if it runs (
415365c) - Trying to add notebook to docs (
ad18728) - Trying to add notebook to docs (
087c2d5) - Adding working example (
b9d2d8b) - Adding working example (
faa780a) - README.md: Updated installation instructions (
e215b2c) - README.md: Removed the logo. (
551feb6) - Added .readthedocs.yaml file for automatic sphinx documentation build on readthedocs (
f360ddd) - Added .readthedocs.yaml file for automatic sphinx documentation build on readthedocs (
831cb3d) - Fixed installation guide (
f6b2722) - Updated how to install CCS in README.md (
8841f72) - Added Eddie Wadbro's email address to pyproject.toml (
dffe31f) - Added Eddie Wadbro's email address to pyproject.toml (
346492b) - Added documentation to ccs_validate.py (
7ad9aff) - Added documentation to ccs_validate.py (
30750ba) - Added documentation to ccs_validate.py (
1005651) - Local documentation build (
8021661) - Adding docs upload to gh-pages (
842564c) - Adding docs upload to gh-pages (
12ce1b3) - Revert to original documentation build, still not working as expected (
4c474ef) - Moving autodocs into pyproject.toml, not very elegant (
5545652) - Added documentation to ccs_validate.py to check new autodocs (
c2a2350) - Trying to fix autodocs by moving documentation action to cd phase of ci-cd.yml (
27360f3) - Trying to fix autodocs by adding commit and push changes to (
f98f8df) - Trying to fix autodocs by adding additional commit and push changes action to ci-cd.yml (
7c03ab7) - Trying to fix autodocs (
a30ac5a) - Update docs Makefile to see what happens (
a12708d) - Reverting to very first autodocs action (
c9b2278) - Reverting to very first autodocs action (
ccc35c4) - Trying new autodocs action (
a061e17) - Local make clean html (
93527c8) - Revert to .md invocation of dummy changelog and index files in docs (
4d9a99d) - Local make clean html (
c07ec96) - Changed names of dummy files for easier import (
d4127d6) - Added documentation to Twobody class in spline_functions.py (
5f7d8d3) - Added documentation to Twobody class in spline_functions.py (
bb6acc1) - Trying to add documentation push (
6c195f9) - Local make html (
4f5f402) - Trying to add documentation push (
227244b) - Trying to add documentation push (
34e8bb7) - Adding license to documentation (
4df9f35) - Add documentation (
d45b1e7) - Automatic clean of documentation _build (
12b8819) - Update documentation of ccs_fetch.py (
e36316f) - Removed current documentation to check autodocs (
82927de) - Added documentation to ccs_fetch (
36bb602) - Added changelog to autodocs (
d9580f6) - Added title to notebook example (
485eac3) - Removed init.py to see result (
18140cf) - Add working example to documentation (
8f94a01) - Fix example notebook call in documentation builder (
c438038) - Fix reference to example jupyter notebook (
fe42702) - Fix reference to example jupyter notebook (
bda0012) - Fix reference to example jupyter notebook (
5881e22) - Fix reference to example jupyter notebook (
1da3d7b) - Add automatic documentation building to workflow (
3f383fb) - Added jupyter notebook example to documentation page (
0c44e9d) - Added documentation for release v0.2.0 (
1731f62) - Modified CHANGELOG.md to accommodate automatic updates from python semantic release (
e3200c4) - Modified CHANGELOG.md to accommodate automatic updates from python semantic release (
b34832a) - Added documentation to CI-CD workflow (
6d39ace) - Modified CHANGELOG.md (
aa290ef) - Added CHANGELOG.md (
ff6be9a) - Automatically build html documentation using make html (
ff82862) - Add sphinx-related dependencies to pyproject.toml (
de58282) - Add documentation for automatic sphinx generation using make html (
234554b) - "Fixed typo in installation command" (
23f7713)
- Add version number and automatic calculator import to init.py (
1c2b479)
- Add examples for interface with LAMMPS (
8e35bdf) - Spline table in LAMMPS readable format without the exponential head part. (
1250808)
- Added direct call of main functions in bin (
b678dee) - Add automatic cd to ci-cd workflow (
02209c8) - Add documentation ccs.ase_calculator.ccs_ase_calculator.CCS (
0e2d5dd)
- Revert to old version almost complete (
c01ca3f) - Merging old version into master (
00026c9) - Going back to old working version, new tag 0.5.1 (
2d39dad) - Changed literal string identifiers to " (
f94bfa0) - Adding autodocs to pyproject.toml did not work (
3505c0b) - Trying to fix the reference to an example notebook in the (
4347339) - Automatic documentation update was already implemented (
86a8e85) - Just trying to fix the ci-cd crashes on github (
41fb7db) - Fixed wrong name of git branch in pyproject.toml (
ee2c894) - Trying to fix syntax error in CI-CD.yml (
fedba02) - Fixed testing routine (
1ecb1b2) - Added pandasw dependency (
647cfe3) - Added sympy dependency and updated license in pyproject (
91018ac) - Made changes to the CI-CD workflow again (
53eedf7) - Copied pycounts version to see what goes wrong (
f144e8d) - Copied pycounts version to see what goes wrong (
69f1907) - Made changes to the CI-CD workflow again (
bec7801) - Made changes to the CI-CD workflow again (
521dc33) - Made changes to the CI-CD workflow again (
1a615a1) - Made changes to the CI-CD workflow again (
1c53e04) - Made changes to the CI-CD workflow again (
f2d60ee) - Made changes to the CI-CD workflow again (
7e3e53c) - Made changes to the CI-CD workflow again (
530eb4f) - Made changes to the CI-CD workflow (
a536eb4) - Fixed automatic loading of the original functions in the bin/ folder (
18975a0) - Added dependency on tqdm (
7b44aee) - Fixed reference to CCS calculator (
99e4238)
- Updated directory tree (
14b3517) - README.md: Cleaned up directory tree (
53e8f63) - Updated README.md (
d217a5c) - Adding notebook directly to examples, relative linking not working (
9b1b28e) - examples.md: Going back to old relative link (
f0d3688) - examples/gen_css.ipynb: Adding notebook to original location to test relative link (
c0683cb) - examples.md: Changing relative link to example notebook (
09e9eba) - index.md: Removed direct link to example notebook in index.md to see if it still runs (
4eda053) - Moving example in docs folder to see if it runs (
415365c) - Trying to add notebook to docs (
ad18728) - Trying to add notebook to docs (
087c2d5) - Adding working example (
b9d2d8b) - Adding working example (
faa780a) - README.md: Updated installation instructions (
e215b2c) - README.md: Removed the logo. (
551feb6) - Added .readthedocs.yaml file for automatic sphinx documentation build on readthedocs (
f360ddd) - Added .readthedocs.yaml file for automatic sphinx documentation build on readthedocs (
831cb3d) - Fixed installation guide (
f6b2722) - Updated how to install CCS in README.md (
8841f72) - Added Eddie Wadbro's email address to pyproject.toml (
dffe31f) - Added Eddie Wadbro's email address to pyproject.toml (
346492b) - Added documentation to ccs_validate.py (
7ad9aff) - Added documentation to ccs_validate.py (
30750ba) - Added documentation to ccs_validate.py (
1005651) - Local documentation build (
8021661) - Adding docs upload to gh-pages (
842564c) - Adding docs upload to gh-pages (
12ce1b3) - Revert to original documentation build, still not working as expected (
4c474ef) - Moving autodocs into pyproject.toml, not very elegant (
5545652) - Added documentation to ccs_validate.py to check new autodocs (
c2a2350) - Trying to fix autodocs by moving documentation action to cd phase of ci-cd.yml (
27360f3) - Trying to fix autodocs by adding commit and push changes to (
f98f8df) - Trying to fix autodocs by adding additional commit and push changes action to ci-cd.yml (
7c03ab7) - Trying to fix autodocs (
a30ac5a) - Update docs Makefile to see what happens (
a12708d) - Reverting to very first autodocs action (
c9b2278) - Reverting to very first autodocs action (
ccc35c4) - Trying new autodocs action (
a061e17) - Local make clean html (
93527c8) - Revert to .md invocation of dummy changelog and index files in docs (
4d9a99d) - Local make clean html (
c07ec96) - Changed names of dummy files for easier import (
d4127d6) - Added documentation to Twobody class in spline_functions.py (
5f7d8d3) - Added documentation to Twobody class in spline_functions.py (
bb6acc1) - Trying to add documentation push (
6c195f9) - Local make html (
4f5f402) - Trying to add documentation push (
227244b) - Trying to add documentation push (
34e8bb7) - Adding license to documentation (
4df9f35) - Add documentation (
d45b1e7) - Automatic clean of documentation _build (
12b8819) - Update documentation of ccs_fetch.py (
e36316f) - Removed current documentation to check autodocs (
82927de) - Added documentation to ccs_fetch (
36bb602) - Added changelog to autodocs (
d9580f6) - Added title to notebook example (
485eac3) - Removed init.py to see result (
18140cf) - Add working example to documentation (
8f94a01) - Fix example notebook call in documentation builder (
c438038) - Fix reference to example jupyter notebook (
fe42702) - Fix reference to example jupyter notebook (
bda0012) - Fix reference to example jupyter notebook (
5881e22) - Fix reference to example jupyter notebook (
1da3d7b) - Add automatic documentation building to workflow (
3f383fb) - Added jupyter notebook example to documentation page (
0c44e9d) - Added documentation for release v0.2.0 (
1731f62) - Modified CHANGELOG.md to accommodate automatic updates from python semantic release (
e3200c4) - Modified CHANGELOG.md to accommodate automatic updates from python semantic release (
b34832a) - Added documentation to CI-CD workflow (
6d39ace) - Modified CHANGELOG.md (
aa290ef) - Added CHANGELOG.md (
ff6be9a) - Automatically build html documentation using make html (
ff82862) - Add sphinx-related dependencies to pyproject.toml (
de58282) - Add documentation for automatic sphinx generation using make html (
234554b) - "Fixed typo in installation command" (
23f7713)
- Add version number and automatic calculator import to init.py (
1c2b479)
- Adding notebook directly to examples, relative linking not working (
9b1b28e)
- examples.md: Going back to old relative link (
f0d3688)
- examples/gen_css.ipynb: Adding notebook to original location to test relative link (
c0683cb) - examples.md: Changing relative link to example notebook (
09e9eba)
- index.md: Removed direct link to example notebook in index.md to see if it still runs (
4eda053)
- Moving example in docs folder to see if it runs (
415365c)
- Trying to add notebook to docs (
ad18728)
- Trying to add notebook to docs (
087c2d5)
- README.md: Updated installation instructions (
e215b2c)
- README.md: Removed the logo. (
551feb6)
- Added .readthedocs.yaml file for automatic sphinx documentation build on readthedocs (
f360ddd) - Added .readthedocs.yaml file for automatic sphinx documentation build on readthedocs (
831cb3d)
- Fixed installation guide (
f6b2722)
- Updated how to install CCS in README.md (
8841f72)
- Added Eddie Wadbro's email address to pyproject.toml (
dffe31f) - Added Eddie Wadbro's email address to pyproject.toml (
346492b)
- Added documentation to ccs_validate.py (
7ad9aff)
- Local documentation build (
8021661)
- Revert to original documentation build, still not working as expected (
4c474ef)
- Adding autodocs to pyproject.toml did not work (
3505c0b)
- Moving autodocs into pyproject.toml, not very elegant (
5545652)
- Added documentation to ccs_validate.py to check new autodocs (
c2a2350)
- Trying to fix autodocs by moving documentation action to cd phase of ci-cd.yml (
27360f3) - Trying to fix autodocs by adding commit and push changes to (
f98f8df) - Trying to fix autodocs by adding additional commit and push changes action to ci-cd.yml (
7c03ab7)
- Trying new autodocs action (
a061e17)
- Local make clean html (
93527c8)
- Revert to .md invocation of dummy changelog and index files in docs (
4d9a99d)
- Local make clean html (
c07ec96)
- Changed names of dummy files for easier import (
d4127d6)
- Added documentation to Twobody class in spline_functions.py (
5f7d8d3) - Added documentation to Twobody class in spline_functions.py (
bb6acc1) - Trying to add documentation push (
6c195f9) - Local make html (
4f5f402) - Trying to add documentation push (
227244b)
- Trying to add documentation push (
34e8bb7)
- Adding license to documentation (
4df9f35)
- Add documentation (
d45b1e7)
- Automatic clean of documentation _build (
12b8819)
- Update documentation of ccs_fetch.py (
e36316f)
- Removed current documentation to check autodocs (
82927de)
- Added documentation to ccs_fetch (
36bb602)
- Added changelog to autodocs (
d9580f6)
- Added title to notebook example (
485eac3)
- Removed init.py to see result (
18140cf)
- Added direct call of main functions in bin (
b678dee)
- Add working example to documentation (
8f94a01)
- Fix example notebook call in documentation builder (
c438038)
- Fix reference to example jupyter notebook (
fe42702)
- Trying to fix the reference to an example notebook in the (
4347339)
- Fix reference to example jupyter notebook (
bda0012)
- Fix reference to example jupyter notebook (
5881e22)
- Fix reference to example jupyter notebook (
1da3d7b)
- Automatic documentation update was already implemented (
86a8e85)
- Add automatic documentation building to workflow (
3f383fb)
- Added jupyter notebook example to documentation page (
0c44e9d)
- Just trying to fix the ci-cd crashes on github (
41fb7db)'
- Add automatic cd to ci-cd workflow (
02209c8) - Add documentation ccs.ase_calculator.ccs_ase_calculator.CCS (
0e2d5dd)
- Fixed wrong name of git branch in pyproject.toml (
ee2c894) - Trying to fix syntax error in CI-CD.yml (
fedba02) - Fixed testing routine (
1ecb1b2) - Added pandasw dependency (
647cfe3) - Added sympy dependency and updated license in pyproject (
91018ac) - Made changes to the CI-CD workflow again (
53eedf7) - Copied pycounts version to see what goes wrong (
f144e8d) - Copied pycounts version to see what goes wrong (
69f1907) - Made changes to the CI-CD workflow again (
bec7801) - Made changes to the CI-CD workflow again (
521dc33) - Made changes to the CI-CD workflow again (
1a615a1) - Made changes to the CI-CD workflow again (
1c53e04) - Made changes to the CI-CD workflow again (
f2d60ee) - Made changes to the CI-CD workflow again (
7e3e53c) - Made changes to the CI-CD workflow again (
530eb4f) - Made changes to the CI-CD workflow (
a536eb4) - Fixed automatic loading of the original functions in the bin/ folder (
18975a0) - Added dependency on tqdm (
7b44aee) - Fixed reference to CCS calculator (
99e4238)
- Added documentation to CI-CD workflow (
6d39ace) - Modified CHANGELOG.md (
aa290ef) - Added CHANGELOG.md (
ff6be9a) - Automatically build html documentation using make html (
ff82862) - Add sphinx-related dependencies to pyproject.toml (
de58282) - Add documentation for automatic sphinx generation using make html (
234554b) - "Fixed typo in installation command" (
23f7713)
- Add version number and automatic calculator import to init.py (
1c2b479)
- First release of
ccs!