Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Merge 1.0.0-development branch to devel branch. #129

Merged
merged 195 commits into from
Nov 9, 2023

Conversation

WangXinyan940
Copy link
Member

No description provided.

WangXinyan940 and others added 30 commits December 3, 2022 19:51
* Add requirement of mdtraj, optax and pymbar to the doc

* Fix benzen demo (#75)

* Add Gitee_mirror

* Fix mirror CI/CD

* Update ben-prm.xml

Co-authored-by: Yingze Wang <[email protected]>
Co-authored-by: Roy-Kid <[email protected]>
Co-authored-by: KuangYu <[email protected]>
Co-authored-by: Jichen Li <[email protected]>
Co-authored-by: crone <[email protected]>
Co-authored-by: Yuzhi Zhang <[email protected]>
* Add issue templates for feature request and bug-report

* Update issue template
KuangYu and others added 29 commits November 5, 2023 08:46
* DMC_fix

* udpate gitignore and delete .idea cache

---------

Co-authored-by: Yingze Wang <[email protected]>
…atible. (#135)

* Add issue templates for feature request and bug-report

* Add script for dmff model saving.

* Remove issue template from devel branch.

* debug workflow

* remove debug

* Update ut.yml. Install mdtraj by conda.

* Add openmm dmff plugin to backend

* Update .gitignore

* Add test workflow for openmm dmff plugin

* Update workflow for openmm dmff plugin test.

* Update workflow for openmm dmff plugin test.

* Update workflow for openmm dmff plugin test.

* Update workflow for openmm dmff plugin test.

* Update workflow for openmm dmff plugin test.

* Specific setuptools version in workflow yaml

* Update tensorflow version

* Enable double precision in test omm dmff plugin workflow

* update nve assert checking in omm dmff plugin workflow

* Fix no axis type bug (#120)

* add rules of local axis for NoAxisType

* add test for NoAxisType

* Update omm plugin and save_dmff2tf.py for aux compatible.

* Fix test issue.

* Update test_openmm_dmff_plugin.yml

---------

Co-authored-by: plumbum082 <[email protected]>
* Add issue templates for feature request and bug-report

* Add script for dmff model saving.

* Remove issue template from devel branch.

* debug workflow

* remove debug

* Update ut.yml. Install mdtraj by conda.

* Add openmm dmff plugin to backend

* Update .gitignore

* Add test workflow for openmm dmff plugin

* Update workflow for openmm dmff plugin test.

* Update workflow for openmm dmff plugin test.

* Update workflow for openmm dmff plugin test.

* Update workflow for openmm dmff plugin test.

* Update workflow for openmm dmff plugin test.

* Specific setuptools version in workflow yaml

* Update tensorflow version

* Enable double precision in test omm dmff plugin workflow

* update nve assert checking in omm dmff plugin workflow

* Fix no axis type bug (#120)

* add rules of local axis for NoAxisType

* add test for NoAxisType

* Update omm plugin and save_dmff2tf.py for aux compatible.

* Fix test issue.

* Update test_openmm_dmff_plugin.yml

* Update the doc for openmm dmff plugin usage

* Revision on the doc of DMFF plugin

* Upload tf c directory.

* Remove tf2.9.1_c.tar

---------

Co-authored-by: plumbum082 <[email protected]>
* DMC_fix

* udpate gitignore and delete .idea cache

* Add files via upload

* Update README.md

* Update README.md

* Add files via upload

---------

Co-authored-by: Yingze Wang <[email protected]>
* Add issue templates for feature request and bug-report

* Add script for dmff model saving.

* Remove issue template from devel branch.

* debug workflow

* remove debug

* Update ut.yml. Install mdtraj by conda.

* Add openmm dmff plugin to backend

* Update .gitignore

* Add test workflow for openmm dmff plugin

* Update workflow for openmm dmff plugin test.

* Update workflow for openmm dmff plugin test.

* Update workflow for openmm dmff plugin test.

* Update workflow for openmm dmff plugin test.

* Update workflow for openmm dmff plugin test.

* Specific setuptools version in workflow yaml

* Update tensorflow version

* Enable double precision in test omm dmff plugin workflow

* update nve assert checking in omm dmff plugin workflow

* Fix no axis type bug (#120)

* add rules of local axis for NoAxisType

* add test for NoAxisType

* Update omm plugin and save_dmff2tf.py for aux compatible.

* Fix test issue.

* Update test_openmm_dmff_plugin.yml

* Update the doc for openmm dmff plugin usage

* Revision on the doc of DMFF plugin

* Upload tf c directory.

* Remove tf2.9.1_c.tar

* Update doc link in OpenMM plugin

---------

Co-authored-by: plumbum082 <[email protected]>
@WangXinyan940 WangXinyan940 merged commit cfeffeb into devel Nov 9, 2023
5 checks passed
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Labels
None yet
Projects
None yet
Development

Successfully merging this pull request may close these issues.