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Johnsonjz
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deepmd-kit
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优化RepFlowLayer和SiLUT的内存使用,简化计算过程;在SOGKSpace中移除冗余的virial计算,改用解析傅里叶形式
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#50:
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feat(pt_expt): align the training runtime with pt (#5958)
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#49:
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feat: SFPG cross-rank completion — capabilities, ZBL bridging and spi…
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#48:
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Add DeepMD plugin and build configuration for op/pt module
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#47:
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Enhance SOGKSpace and GPU implementation with direct k-space mode and…
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#46:
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新增对SOG模型和LR拟合网络的充电中性支持,增强了长程计算的准确性
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新增测试以验证SOGEnergyModel中的融合短程和长程训练路径的正确性
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#44:
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Add support for QuadS separable quadrature splines in SOGKSpace
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修正SOGKSpace中的常量定义,使用MY_PI替代M_PI,并注释掉调试信息输出
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Refactor SOGKSpace and SOG spline definitions for improved clarity an…
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更新SOGKSpace以推断有效的b和sigma参数,增强自能量修正功能
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更新SOGKSpace以支持CubeS₂的cubes2_phi_max参数,重构核参数计算,添加自能量修正功能
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更新SOGKSpace以支持CubeS₂ 4阶样条,修复内核参数计算
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#38:
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Add CubeS₂ 4th-order spline support for charge assignment in SOG
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#37:
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Add initial log file for LAMMPS build with GCC 13
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#36:
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Add installation scripts and versioning for deepmd-kit plugin
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#35:
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chore: add DPA-3.3-1M (#5489)
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#34:
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Refactor SOGKSpace to inherit from KSpace and integrate FFT functiona…
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#33:
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update for sognet les_model
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#32:
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Enhance SOG KSpace Implementation and Documentation
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#31:
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update for average charge
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#30:
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fix(pt): Treat cuBLAS allocation failures as PyTorch OOM during auto …
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#29:
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update average charge
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#28:
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auto_grad_avg_chg
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add prob charge
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#27:
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prob_charge
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add prob charge
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#26:
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