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remove Julia deps from main env file (to find where things break)
also numdifftools is on conda-forge
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environment.yml

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@@ -45,10 +45,6 @@ dependencies:
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- conda-forge::cclib >=1.6.3,!=1.8.0
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- conda-forge::openbabel >= 3
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# general-purpose external software tools
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- conda-forge::julia>1.9.0
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- conda-forge::pyjulia >=0.6
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# Python tools
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- python >=3.7
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- coverage
@@ -75,21 +71,20 @@ dependencies:
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- matplotlib >=1.5
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- mpmath
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- pandas
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- conda-forge::numdifftools
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# packages we maintain
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- rmg::gprof2dot
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- rmg::lpsolve55
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- rmg::muq2
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- rmg::numdifftools
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- rmg::pydas >=1.0.3
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- rmg::pydqed >=1.0.3
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- rmg::pyrdl
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- rmg::pyrms
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- rmg::quantities
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- rmg::symmetry
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# packages we would like to stop maintaining (and why)
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- rmg::diffeqpy
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#- rmg::diffeqpy
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# we should use the official verison https://github.com/SciML/diffeqpy),
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# rather than ours (which is only made so that we can get it from conda)
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# It is only on pip, so we will need to do something like:
@@ -103,9 +98,6 @@ dependencies:
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# We should use the official channel, not sure how difficult this
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# change will be.
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# conda mutex metapackage
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- nomkl
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# additional packages that are required, but not specified here (and why)
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# pydqed, pydas, mopac, and likely others require a fortran compiler (specifically gfortran)
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# in the environment. Normally we would add this to the environment file with

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