Merge 1.0.0-development branch to devel branch. #129
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* 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
* 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]>
Co-authored-by: WangXinyan940 <[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]>
…/DMFF into wangxy/v1.0.0-devel
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